 Entering Gaussian System, Link 0=g09
 Input=val_RR_Trans_Neu_CuCl_H2O.com
 Output=val_RR_Trans_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-22776.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     22779.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                14-Jun-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Jun 14 14:45:40 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------------
 Val_RR_Trans_Neu_CuCl_H2O
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.95301   0.10207  -0.41674 
 C                    -4.30439   0.83623  -0.29462 
 C                    -5.48907  -0.01143  -0.7461 
 H                    -5.31895  -0.42985  -1.73394 
 H                    -6.37752   0.61019  -0.79702 
 H                    -5.68743  -0.8261   -0.06048 
 C                    -4.53477   1.43033   1.09182 
 H                    -3.71261   2.06085   1.41971 
 H                    -4.68093   0.65188   1.835 
 H                    -5.42622   2.04852   1.08275 
 C                    -2.63812  -0.90863   0.6668 
 O                    -1.5475   -1.01347   1.17055 
 N                    -1.81317   1.03022  -0.50497 
 H                    -1.78687   1.42977  -1.43015 
 H                    -1.93722   1.79836   0.13879 
 Cu                   -0.02826   0.2066   -0.03904 
 H                     4.97197   0.33421  -0.39431 
 H                     4.60647  -2.10786  -0.25036 
 H                     4.01413  -1.93622   1.39718 
 C                     4.65962  -1.49359   0.64357 
 C                     4.27795  -0.04807   0.34737 
 H                     3.75675   0.46973   2.40171 
 C                     4.38997   0.82575   1.59266 
 H                     4.13155   1.86137   1.39109 
 O                     3.51527   2.01945  -1.41976 
 C                     2.88917   0.02612  -0.3103 
 H                     5.67643  -1.53638   1.02007 
 N                     1.78704  -0.47712   0.52108 
 C                     2.53223   1.41214  -0.80073 
 O                     1.43703   1.90115  -0.6738 
 H                     3.21744   2.87094  -1.74794 
 H                     5.41033   0.80954   1.96089 
 O                     1.35888  -3.29814   0.03007 
 O                    -0.09249   1.47604   1.74086 
 Cl                    0.00622  -1.08844  -2.01407 
 H                    -0.29381   1.12728   2.60619 
 H                     1.70924  -4.18336   0.04753 
 H                     0.75127  -3.25091  -0.70494 
 H                     0.53818   2.18284   1.85771 
 H                    -4.21848   1.65934  -1.00098 
 H                    -2.95366  -0.47824  -1.33585 
 O                    -3.63714  -1.69917   0.96917 
 H                    -3.35513  -2.34563   1.6207 
 H                     2.90579  -0.58342  -1.21026 
 H                     1.77622  -1.49193   0.48109 
 H                     1.92958  -0.21684   1.4853 
 
 Add virtual bond connecting atoms H45        and O33        Dist= 3.61D+00.
 Add virtual bond connecting atoms O34        and Cu16       Dist= 4.13D+00.
 The following ModRedundant input section has been read:
 
 Add atom     33 valence  3 ND=      2 dihedral      37     33     38     45
 NAtoms=     46 NQM=       46 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          16          16          35           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  15.9949146  15.9949146  34.9688527   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           0           3           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   0.0000000   0.8218740   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   8.0000000   8.0000000  17.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        41          42          43          44          45          46
 IAtWgt=           1          16           1           1           1           1
 AtmWgt=   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Jun 14 14:45:41 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5428         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5148         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4726         calculate D2E/DX2 analytically  !
 ! R4    R(1,41)                 1.087          calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5251         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5259         calculate D2E/DX2 analytically  !
 ! R7    R(2,40)                 1.088          calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0862         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0855         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0831         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0867         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0861         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0849         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2059         calculate D2E/DX2 analytically  !
 ! R15   R(11,42)                1.3094         calculate D2E/DX2 analytically  !
 ! R16   R(13,14)                1.0081         calculate D2E/DX2 analytically  !
 ! R17   R(13,15)                1.0099         calculate D2E/DX2 analytically  !
 ! R18   R(13,16)                2.0202         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                2.019          calculate D2E/DX2 analytically  !
 ! R20   R(16,34)                2.1872         calculate D2E/DX2 analytically  !
 ! R21   R(16,35)                2.362          calculate D2E/DX2 analytically  !
 ! R22   R(17,21)                1.0853         calculate D2E/DX2 analytically  !
 ! R23   R(18,20)                1.0859         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.0865         calculate D2E/DX2 analytically  !
 ! R25   R(20,21)                1.5241         calculate D2E/DX2 analytically  !
 ! R26   R(20,27)                1.0851         calculate D2E/DX2 analytically  !
 ! R27   R(21,23)                1.5254         calculate D2E/DX2 analytically  !
 ! R28   R(21,26)                1.5384         calculate D2E/DX2 analytically  !
 ! R29   R(22,23)                1.0873         calculate D2E/DX2 analytically  !
 ! R30   R(23,24)                1.0862         calculate D2E/DX2 analytically  !
 ! R31   R(23,32)                1.0849         calculate D2E/DX2 analytically  !
 ! R32   R(25,29)                1.3109         calculate D2E/DX2 analytically  !
 ! R33   R(25,31)                0.9599         calculate D2E/DX2 analytically  !
 ! R34   R(26,28)                1.4694         calculate D2E/DX2 analytically  !
 ! R35   R(26,29)                1.5129         calculate D2E/DX2 analytically  !
 ! R36   R(26,44)                1.0871         calculate D2E/DX2 analytically  !
 ! R37   R(28,45)                1.0157         calculate D2E/DX2 analytically  !
 ! R38   R(28,46)                1.0089         calculate D2E/DX2 analytically  !
 ! R39   R(29,30)                1.2061         calculate D2E/DX2 analytically  !
 ! R40   R(33,37)                0.9522         calculate D2E/DX2 analytically  !
 ! R41   R(33,38)                0.9548         calculate D2E/DX2 analytically  !
 ! R42   R(33,45)                1.9079         calculate D2E/DX2 analytically  !
 ! R43   R(34,36)                0.9544         calculate D2E/DX2 analytically  !
 ! R44   R(34,39)                0.9544         calculate D2E/DX2 analytically  !
 ! R45   R(42,43)                0.9602         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             116.2938         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.5088         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,41)             108.6907         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.6067         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,41)            104.4032         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,41)            106.6363         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              113.1106         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.9207         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,40)             103.8544         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.5993         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,40)             106.8351         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,40)             107.8945         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.2031         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.3526         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.8965         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8254         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.3381         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.0916         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.6949         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.2843         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.7758         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.1311         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.0709         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.6715         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            123.0114         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,42)            114.1677         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,42)           122.7573         calculate D2E/DX2 analytically  !
 ! A28   A(1,13,14)            108.9645         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,15)            110.2514         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,16)            114.4003         calculate D2E/DX2 analytically  !
 ! A31   A(14,13,15)           106.6638         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,16)           110.4988         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           105.7602         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,34)            85.7055         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,35)            92.4977         calculate D2E/DX2 analytically  !
 ! A36   A(28,16,34)            89.8387         calculate D2E/DX2 analytically  !
 ! A37   A(28,16,35)            91.9013         calculate D2E/DX2 analytically  !
 ! A38   A(18,20,19)           108.1467         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,21)           111.362          calculate D2E/DX2 analytically  !
 ! A40   A(18,20,27)           108.0091         calculate D2E/DX2 analytically  !
 ! A41   A(19,20,21)           111.8638         calculate D2E/DX2 analytically  !
 ! A42   A(19,20,27)           107.4557         calculate D2E/DX2 analytically  !
 ! A43   A(21,20,27)           109.8454         calculate D2E/DX2 analytically  !
 ! A44   A(17,21,20)           107.863          calculate D2E/DX2 analytically  !
 ! A45   A(17,21,23)           108.0088         calculate D2E/DX2 analytically  !
 ! A46   A(17,21,26)           105.5537         calculate D2E/DX2 analytically  !
 ! A47   A(20,21,23)           111.4851         calculate D2E/DX2 analytically  !
 ! A48   A(20,21,26)           110.7856         calculate D2E/DX2 analytically  !
 ! A49   A(23,21,26)           112.809          calculate D2E/DX2 analytically  !
 ! A50   A(21,23,22)           112.1547         calculate D2E/DX2 analytically  !
 ! A51   A(21,23,24)           112.1593         calculate D2E/DX2 analytically  !
 ! A52   A(21,23,32)           109.7304         calculate D2E/DX2 analytically  !
 ! A53   A(22,23,24)           108.1615         calculate D2E/DX2 analytically  !
 ! A54   A(22,23,32)           106.8751         calculate D2E/DX2 analytically  !
 ! A55   A(24,23,32)           107.5165         calculate D2E/DX2 analytically  !
 ! A56   A(29,25,31)           109.8601         calculate D2E/DX2 analytically  !
 ! A57   A(21,26,28)           114.7532         calculate D2E/DX2 analytically  !
 ! A58   A(21,26,29)           113.3115         calculate D2E/DX2 analytically  !
 ! A59   A(21,26,44)           108.2446         calculate D2E/DX2 analytically  !
 ! A60   A(28,26,29)           108.6746         calculate D2E/DX2 analytically  !
 ! A61   A(28,26,44)           106.7287         calculate D2E/DX2 analytically  !
 ! A62   A(29,26,44)           104.4136         calculate D2E/DX2 analytically  !
 ! A63   A(16,28,26)           113.6676         calculate D2E/DX2 analytically  !
 ! A64   A(16,28,45)           108.5333         calculate D2E/DX2 analytically  !
 ! A65   A(16,28,46)           107.7473         calculate D2E/DX2 analytically  !
 ! A66   A(26,28,45)           109.1417         calculate D2E/DX2 analytically  !
 ! A67   A(26,28,46)           110.2692         calculate D2E/DX2 analytically  !
 ! A68   A(45,28,46)           107.2719         calculate D2E/DX2 analytically  !
 ! A69   A(25,29,26)           113.614          calculate D2E/DX2 analytically  !
 ! A70   A(25,29,30)           122.8751         calculate D2E/DX2 analytically  !
 ! A71   A(26,29,30)           123.4735         calculate D2E/DX2 analytically  !
 ! A72   A(37,33,38)           107.113          calculate D2E/DX2 analytically  !
 ! A73   A(37,33,45)           142.684          calculate D2E/DX2 analytically  !
 ! A74   A(38,33,45)           105.9231         calculate D2E/DX2 analytically  !
 ! A75   A(16,34,36)           122.1358         calculate D2E/DX2 analytically  !
 ! A76   A(16,34,39)           120.6662         calculate D2E/DX2 analytically  !
 ! A77   A(36,34,39)           107.3968         calculate D2E/DX2 analytically  !
 ! A78   A(11,42,43)           109.8225         calculate D2E/DX2 analytically  !
 ! A79   A(28,45,33)           163.2483         calculate D2E/DX2 analytically  !
 ! A80   L(13,16,28,35,-1)     184.399          calculate D2E/DX2 analytically  !
 ! A81   L(34,16,35,28,-1)     181.74           calculate D2E/DX2 analytically  !
 ! A82   L(13,16,28,35,-2)     177.9264         calculate D2E/DX2 analytically  !
 ! A83   L(34,16,35,28,-2)     181.6492         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -77.997          calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            49.9542         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,40)          166.5624         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           157.2554         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -74.7933         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,40)           41.8148         calculate D2E/DX2 analytically  !
 ! D7    D(41,1,2,3)            39.3933         calculate D2E/DX2 analytically  !
 ! D8    D(41,1,2,7)           167.3445         calculate D2E/DX2 analytically  !
 ! D9    D(41,1,2,40)          -76.0473         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -138.0543         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,42)           44.7747         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)         -10.8405         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,42)         171.9885         calculate D2E/DX2 analytically  !
 ! D14   D(41,1,11,12)         102.2144         calculate D2E/DX2 analytically  !
 ! D15   D(41,1,11,42)         -74.9566         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -75.5829         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           41.1592         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          160.1892         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         155.0286         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -88.2292         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          30.8007         calculate D2E/DX2 analytically  !
 ! D22   D(41,1,13,14)          43.486          calculate D2E/DX2 analytically  !
 ! D23   D(41,1,13,15)         160.2281         calculate D2E/DX2 analytically  !
 ! D24   D(41,1,13,16)         -80.7419         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -51.4443         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -170.4084         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.8631         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.9194         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.9553         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.7732         calculate D2E/DX2 analytically  !
 ! D31   D(40,2,3,4)            62.2049         calculate D2E/DX2 analytically  !
 ! D32   D(40,2,3,5)           -56.7592         calculate D2E/DX2 analytically  !
 ! D33   D(40,2,3,6)          -176.4877         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             52.8667         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -68.7962         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           172.1085         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -178.3963         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             59.9409         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.1545         calculate D2E/DX2 analytically  !
 ! D40   D(40,2,7,8)           -61.321          calculate D2E/DX2 analytically  !
 ! D41   D(40,2,7,9)           177.0161         calculate D2E/DX2 analytically  !
 ! D42   D(40,2,7,10)           57.9208         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,42,43)         176.6101         calculate D2E/DX2 analytically  !
 ! D44   D(12,11,42,43)         -0.569          calculate D2E/DX2 analytically  !
 ! D45   D(1,13,16,34)        -110.988          calculate D2E/DX2 analytically  !
 ! D46   D(1,13,16,35)          70.6016         calculate D2E/DX2 analytically  !
 ! D47   D(14,13,16,34)        125.6057         calculate D2E/DX2 analytically  !
 ! D48   D(14,13,16,35)        -52.8047         calculate D2E/DX2 analytically  !
 ! D49   D(15,13,16,34)         10.5429         calculate D2E/DX2 analytically  !
 ! D50   D(15,13,16,35)       -167.8674         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,28,26)         142.6984         calculate D2E/DX2 analytically  !
 ! D52   D(1,13,28,45)          19.6224         calculate D2E/DX2 analytically  !
 ! D53   D(1,13,28,46)         -96.2965         calculate D2E/DX2 analytically  !
 ! D54   D(14,13,28,26)         17.5685         calculate D2E/DX2 analytically  !
 ! D55   D(14,13,28,45)       -105.5076         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,28,46)        138.5736         calculate D2E/DX2 analytically  !
 ! D57   D(15,13,28,26)        -96.4494         calculate D2E/DX2 analytically  !
 ! D58   D(15,13,28,45)        140.4746         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,28,46)         24.5558         calculate D2E/DX2 analytically  !
 ! D60   D(34,16,28,26)       -108.1186         calculate D2E/DX2 analytically  !
 ! D61   D(34,16,28,45)        130.2444         calculate D2E/DX2 analytically  !
 ! D62   D(34,16,28,46)         14.3898         calculate D2E/DX2 analytically  !
 ! D63   D(35,16,28,26)         70.2322         calculate D2E/DX2 analytically  !
 ! D64   D(35,16,28,45)        -51.4048         calculate D2E/DX2 analytically  !
 ! D65   D(35,16,28,46)       -167.2594         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,34,36)        104.5075         calculate D2E/DX2 analytically  !
 ! D67   D(13,16,34,39)       -113.9595         calculate D2E/DX2 analytically  !
 ! D68   D(28,16,34,36)        -77.4423         calculate D2E/DX2 analytically  !
 ! D69   D(28,16,34,39)         64.0907         calculate D2E/DX2 analytically  !
 ! D70   D(18,20,21,17)        -59.9594         calculate D2E/DX2 analytically  !
 ! D71   D(18,20,21,23)       -178.3793         calculate D2E/DX2 analytically  !
 ! D72   D(18,20,21,26)         55.1067         calculate D2E/DX2 analytically  !
 ! D73   D(19,20,21,17)        178.8897         calculate D2E/DX2 analytically  !
 ! D74   D(19,20,21,23)         60.4698         calculate D2E/DX2 analytically  !
 ! D75   D(19,20,21,26)        -66.0441         calculate D2E/DX2 analytically  !
 ! D76   D(27,20,21,17)         59.6512         calculate D2E/DX2 analytically  !
 ! D77   D(27,20,21,23)        -58.7687         calculate D2E/DX2 analytically  !
 ! D78   D(27,20,21,26)        174.7173         calculate D2E/DX2 analytically  !
 ! D79   D(17,21,23,22)       -177.0557         calculate D2E/DX2 analytically  !
 ! D80   D(17,21,23,24)         60.9922         calculate D2E/DX2 analytically  !
 ! D81   D(17,21,23,32)        -58.4351         calculate D2E/DX2 analytically  !
 ! D82   D(20,21,23,22)        -58.7232         calculate D2E/DX2 analytically  !
 ! D83   D(20,21,23,24)        179.3247         calculate D2E/DX2 analytically  !
 ! D84   D(20,21,23,32)         59.8974         calculate D2E/DX2 analytically  !
 ! D85   D(26,21,23,22)         66.6751         calculate D2E/DX2 analytically  !
 ! D86   D(26,21,23,24)        -55.2769         calculate D2E/DX2 analytically  !
 ! D87   D(26,21,23,32)       -174.7042         calculate D2E/DX2 analytically  !
 ! D88   D(17,21,26,28)        178.7344         calculate D2E/DX2 analytically  !
 ! D89   D(17,21,26,29)        -55.6313         calculate D2E/DX2 analytically  !
 ! D90   D(17,21,26,44)         59.6739         calculate D2E/DX2 analytically  !
 ! D91   D(20,21,26,28)         62.2332         calculate D2E/DX2 analytically  !
 ! D92   D(20,21,26,29)       -172.1325         calculate D2E/DX2 analytically  !
 ! D93   D(20,21,26,44)        -56.8273         calculate D2E/DX2 analytically  !
 ! D94   D(23,21,26,28)        -63.543          calculate D2E/DX2 analytically  !
 ! D95   D(23,21,26,29)         62.0913         calculate D2E/DX2 analytically  !
 ! D96   D(23,21,26,44)        177.3965         calculate D2E/DX2 analytically  !
 ! D97   D(31,25,29,26)        176.9789         calculate D2E/DX2 analytically  !
 ! D98   D(31,25,29,30)         -0.8663         calculate D2E/DX2 analytically  !
 ! D99   D(21,26,28,16)        159.385          calculate D2E/DX2 analytically  !
 ! D100  D(21,26,28,45)        -79.3171         calculate D2E/DX2 analytically  !
 ! D101  D(21,26,28,46)         38.2774         calculate D2E/DX2 analytically  !
 ! D102  D(29,26,28,16)         31.3732         calculate D2E/DX2 analytically  !
 ! D103  D(29,26,28,45)        152.6712         calculate D2E/DX2 analytically  !
 ! D104  D(29,26,28,46)        -89.7343         calculate D2E/DX2 analytically  !
 ! D105  D(44,26,28,16)        -80.7099         calculate D2E/DX2 analytically  !
 ! D106  D(44,26,28,45)         40.5881         calculate D2E/DX2 analytically  !
 ! D107  D(44,26,28,46)        158.1826         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,29,25)         43.4117         calculate D2E/DX2 analytically  !
 ! D109  D(21,26,29,30)       -138.7579         calculate D2E/DX2 analytically  !
 ! D110  D(28,26,29,25)        172.234          calculate D2E/DX2 analytically  !
 ! D111  D(28,26,29,30)         -9.9355         calculate D2E/DX2 analytically  !
 ! D112  D(44,26,29,25)        -74.1517         calculate D2E/DX2 analytically  !
 ! D113  D(44,26,29,30)        103.6787         calculate D2E/DX2 analytically  !
 ! D114  D(16,28,45,33)         25.8041         calculate D2E/DX2 analytically  !
 ! D115  D(26,28,45,33)        -98.5654         calculate D2E/DX2 analytically  !
 ! D116  D(46,28,45,33)        141.9661         calculate D2E/DX2 analytically  !
 ! D117  D(37,33,38,45)       -162.3996         calculate D2E/DX2 analytically  !
 ! D118  D(37,33,45,28)        158.6154         calculate D2E/DX2 analytically  !
 ! D119  D(38,33,45,28)          7.0865         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    257 maximum allowed number of steps=    276.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun 14 14:45:41 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.953011    0.102066   -0.416735
      2          6           0       -4.304390    0.836232   -0.294620
      3          6           0       -5.489073   -0.011426   -0.746100
      4          1           0       -5.318951   -0.429850   -1.733940
      5          1           0       -6.377517    0.610194   -0.797024
      6          1           0       -5.687427   -0.826100   -0.060481
      7          6           0       -4.534770    1.430325    1.091820
      8          1           0       -3.712613    2.060850    1.419708
      9          1           0       -4.680926    0.651879    1.835004
     10          1           0       -5.426215    2.048522    1.082754
     11          6           0       -2.638117   -0.908632    0.666797
     12          8           0       -1.547499   -1.013469    1.170550
     13          7           0       -1.813167    1.030215   -0.504965
     14          1           0       -1.786871    1.429769   -1.430154
     15          1           0       -1.937220    1.798357    0.138786
     16         29           0       -0.028256    0.206603   -0.039044
     17          1           0        4.971973    0.334209   -0.394308
     18          1           0        4.606473   -2.107860   -0.250358
     19          1           0        4.014126   -1.936218    1.397181
     20          6           0        4.659617   -1.493589    0.643565
     21          6           0        4.277954   -0.048068    0.347369
     22          1           0        3.756745    0.469727    2.401711
     23          6           0        4.389969    0.825746    1.592662
     24          1           0        4.131548    1.861370    1.391089
     25          8           0        3.515274    2.019452   -1.419760
     26          6           0        2.889172    0.026118   -0.310300
     27          1           0        5.676429   -1.536382    1.020068
     28          7           0        1.787038   -0.477116    0.521079
     29          6           0        2.532229    1.412138   -0.800726
     30          8           0        1.437033    1.901147   -0.673798
     31          1           0        3.217438    2.870943   -1.747939
     32          1           0        5.410331    0.809538    1.960890
     33          8           0        1.358883   -3.298143    0.030073
     34          8           0       -0.092487    1.476039    1.740864
     35         17           0        0.006223   -1.088443   -2.014070
     36          1           0       -0.293813    1.127280    2.606188
     37          1           0        1.709244   -4.183364    0.047530
     38          1           0        0.751266   -3.250908   -0.704938
     39          1           0        0.538177    2.182844    1.857709
     40          1           0       -4.218484    1.659338   -1.000983
     41          1           0       -2.953664   -0.478243   -1.335851
     42          8           0       -3.637137   -1.699174    0.969170
     43          1           0       -3.355131   -2.345634    1.620704
     44          1           0        2.905788   -0.583417   -1.210262
     45          1           0        1.776220   -1.491929    0.481093
     46          1           0        1.929583   -0.216843    1.485304
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542769   0.000000
     3  C    2.559877   1.525068   0.000000
     4  H    2.759644   2.168857   1.086208   0.000000
     5  H    3.482823   2.145078   1.085513   1.755011   0.000000
     6  H    2.909543   2.175077   1.083103   1.758765   1.755466
     7  C    2.557728   1.525856   2.523349   3.472767   2.763343
     8  H    2.790404   2.188335   3.484374   4.327748   3.757661
     9  H    2.891075   2.170499   2.784811   3.783461   3.131730
    10  H    3.486244   2.150650   2.755366   3.753345   2.550947
    11  C    1.514830   2.597179   3.305935   3.630378   4.293334
    12  O    2.395695   3.628852   4.495959   4.795886   5.462298
    13  N    1.472579   2.507602   3.828243   3.991577   4.592930
    14  H    2.037080   2.824823   4.031287   4.003256   4.706016
    15  H    2.053738   2.591721   4.083381   4.461851   4.690811
    16  Cu   2.950893   4.329789   5.510716   5.591887   6.407069
    17  H    7.928415   9.290472  10.472665  10.405841  11.359986
    18  H    7.877643   9.384728  10.322831  10.175007  11.328491
    19  H    7.482372   8.930083   9.930220   9.958885  10.921767
    20  C    7.849997   9.309225  10.350067  10.312899  11.327821
    21  C    7.272775   8.651634   9.828114   9.827420  10.736946
    22  H    7.286950   8.508021   9.778823  10.014045  10.628024
    23  C    7.647270   8.896843  10.186566  10.339532  11.031583
    24  H    7.520263   8.663577  10.031515  10.214080  10.807115
    25  O    6.820641   7.988310   9.255082   9.172858  10.012049
    26  C    5.843646   7.239051   8.389656   8.343137   9.297826
    27  H    8.900345  10.342845  11.406721  11.388914  12.377691
    28  N    4.866519   6.284564   7.400297   7.455362   8.341439
    29  C    5.652574   6.879475   8.146828   8.118179   8.945764
    30  O    4.751343   5.851646   7.185688   7.225010   7.921423
    31  H    6.892984   7.926543   9.225783   9.152342   9.903453
    32  H    8.723480   9.973156  11.260497  11.415137  12.107815
    33  O    5.509400   7.019341   7.635408   7.478791   8.706955
    34  O    3.837399   4.721512   6.125413   6.559162   6.833167
    35  Cl   3.567332   5.024168   5.741602   5.373053   6.717046
    36  H    4.154571   4.958238   6.286908   6.820072   6.990042
    37  H    6.349573   7.840740   8.357672   8.164437   9.438600
    38  H    5.004714   6.514041   7.031200   6.772352   8.107782
    39  H    4.657373   5.467754   6.922600   7.350650   7.572824
    40  H    2.089943   1.088040   2.114430   2.472440   2.409092
    41  H    1.086984   2.153246   2.644622   2.399041   3.632878
    42  O    2.373442   2.910442   3.036497   3.427315   3.995285
    43  H    3.209999   3.833253   3.950189   4.333642   4.870025
    44  H    5.951899   7.405435   8.427118   8.242824   9.368843
    45  H    5.070753   6.557125   7.515476   7.508384   8.516803
    46  H    5.249684   6.568068   7.749698   7.934113   8.654532
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783500   0.000000
     8  H    3.798069   1.086745   0.000000
     9  H    2.605826   1.086123   1.759347   0.000000
    10  H    3.104621   1.084861   1.746460   1.752697   0.000000
    11  C    3.135927   3.041160   3.246420   2.823645   4.085495
    12  O    4.323141   3.860326   3.768453   3.610159   4.942462
    13  N    4.318954   3.180713   2.893868   3.720569   4.075772
    14  H    4.709489   3.729786   3.496921   4.431921   4.465690
    15  H    4.581652   2.791234   2.204923   3.423374   3.623085
    16  Cu   5.752665   4.804687   4.375006   5.035639   5.812836
    17  H   10.727561   9.684431   9.038472   9.912074  10.641564
    18  H   10.375131   9.893559   9.453806   9.910634  10.941094
    19  H    9.873058   9.192958   8.699400   9.082613  10.251685
    20  C   10.392427   9.658517   9.128563   9.657552  10.698759
    21  C   10.004024   8.966825   8.333463   9.108486   9.955269
    22  H    9.845504   8.449129   7.699825   8.458642   9.410579
    23  C   10.344824   8.959203   8.198002   9.075797   9.905183
    24  H   10.283084   8.682190   7.846749   8.906157   9.564566
    25  O    9.728027   8.453302   7.765735   8.924205   9.285130
    26  C    8.622455   7.684572   7.121561   7.893053   8.670431
    27  H   11.437190  10.633677  10.062500  10.617316  11.667226
    28  N    7.505173   6.627921   6.123313   6.695938   7.663246
    29  C    8.551048   7.316046   6.659520   7.717167   8.203006
    30  O    7.653232   6.245119   5.561216   6.729352   7.085998
    31  H    9.788374   8.380712   7.662627   8.952423   9.132466
    32  H   11.398311  10.002284   9.224249  10.093274  10.942437
    33  O    7.467910   7.630260   7.507993   7.439069   8.702443
    34  O    6.312531   4.489680   3.681095   4.662818   5.404581
    35  Cl   6.025196   6.050732   5.961428   6.309791   6.995874
    36  H    6.325969   4.513409   3.737309   4.479675   5.432411
    37  H    8.123646   8.461191   8.382697   8.210293   9.530103
    38  H    6.910267   7.285908   7.256384   7.154842   8.333131
    39  H    7.175747   5.185331   4.275037   5.439063   6.016026
    40  H    3.036402   2.128922   2.505367   3.044938   2.439680
    41  H    3.036615   3.469310   3.823101   3.783508   4.283422
    42  O    2.454817   3.257998   3.787672   2.714151   4.154386
    43  H    3.251918   3.991132   4.425528   3.284622   4.887472
    44  H    8.673191   8.044665   7.596849   8.267879   9.033676
    45  H    7.512833   6.981486   6.605341   6.937126   8.048097
    46  H    7.796120   6.682503   6.084946   6.676511   7.707249
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.205904   0.000000
    13  N    2.410953   2.656045   0.000000
    14  H    3.254219   3.576363   1.008122   0.000000
    15  H    2.845671   3.020395   1.009875   1.618652   0.000000
    16  Cu   2.924609   2.293424   2.020229   2.554222   2.491876
    17  H    7.783577   6.838752   6.821642   6.924969   7.082716
    18  H    7.400230   6.409996   7.150113   7.401458   7.630851
    19  H    6.770652   5.642207   6.809936   7.278410   7.137866
    20  C    7.321177   6.247921   7.041707   7.375876   7.389856
    21  C    6.976721   5.962007   6.244271   6.490431   6.487001
    22  H    6.767870   5.643636   6.307680   6.807095   6.269555
    23  C    7.297896   6.230122   6.551392   6.903304   6.564530
    24  H    7.350230   6.369059   6.294877   6.570645   6.196949
    25  O    7.126824   6.445152   5.496155   5.334845   5.675177
    26  C    5.690290   4.791420   4.812286   5.008961   5.161063
    27  H    8.345690   7.244392   8.062704   8.396576   8.358516
    28  N    4.448532   3.439277   4.035627   4.496259   4.381098
    29  C    5.854236   5.139424   4.372163   4.364758   4.583429
    30  O    5.128245   4.561144   3.369099   3.344821   3.472239
    31  H    7.375884   6.805208   5.499114   5.217382   5.592913
    32  H    8.330924   7.235979   7.635972   7.980199   7.634418
    33  O    4.700127   3.868783   5.392852   5.863547   6.070455
    34  O    3.649727   2.939382   2.864131   3.595613   2.464464
    35  Cl   3.769869   3.544218   3.174317   3.146035   4.092111
    36  H    3.660866   2.866285   3.463688   4.314253   3.039606
    37  H    5.477856   4.681430   6.316173   6.775960   7.006141
    38  H    4.342330   3.715899   4.994429   5.373715   5.782292
    39  H    4.589590   3.877970   3.526982   4.096708   3.038111
    40  H    3.445797   4.358166   2.535228   2.479845   2.553931
    41  H    2.072536   2.923322   2.065563   2.238484   2.896657
    42  O    1.309361   2.208468   3.598542   4.355517   3.976428
    43  H    1.867892   2.290161   4.276971   5.101063   4.623766
    44  H    5.862081   5.068035   5.036843   5.111000   5.563048
    45  H    4.456579   3.428029   4.496356   4.988467   4.973207
    46  H    4.691738   3.581031   4.418654   5.002325   4.563585
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.014458   0.000000
    18  H    5.184796   2.473462   0.000000
    19  H    4.795339   3.046595   1.759182   0.000000
    20  C    5.033166   2.124992   1.085933   1.086516   0.000000
    21  C    4.331006   1.085303   2.169780   2.176424   1.524116
    22  H    4.511402   3.051699   3.794662   2.619904   2.785833
    23  C    4.750423   2.128001   3.471259   2.794265   2.520478
    24  H    4.699734   2.495231   4.321422   3.799408   3.477556
    25  O    4.213004   2.452258   4.426389   4.881735   4.231819
    26  C    2.935565   2.107140   2.739813   2.834039   2.520683
    27  H    6.058312   2.448638   1.756524   1.750810   1.085123
    28  N    2.019035   3.411743   3.347186   2.802937   3.049579
    29  C    2.930795   2.698047   4.122594   4.270632   3.880078
    30  O    2.328404   3.876753   5.128039   5.065149   4.862584
    31  H    4.533603   3.368342   5.381510   5.799594   5.181536
    32  H    5.825933   2.442346   3.747935   3.131506   2.757410
    33  O    3.769904   5.140866   3.470195   3.282398   3.811513
    34  O    2.187159   5.613510   6.236146   5.350316   5.710101
    35  Cl   2.362004   5.413524   5.031122   5.330914   5.374127
    36  H    2.813435   6.112319   6.529838   5.422643   5.937787
    37  H    4.722098   5.590088   3.576365   3.490516   4.036688
    38  H    3.606307   5.546523   4.046705   4.097996   4.492420
    39  H    2.797150   5.305429   6.277350   5.409342   5.654783
    40  H    4.538037   9.305295   9.624712   9.298122   9.563794
    41  H    3.272420   8.022612   7.809585   7.625303   7.931649
    42  O    4.203868   8.950447   8.343343   7.666890   8.305685
    43  H    4.509631   8.976775   8.181965   7.384005   8.118926
    44  H    3.256455   2.403526   2.477432   3.139625   2.709429
    45  H    2.532131   3.783377   2.987428   2.458624   2.887971
    46  H    2.517157   3.618389   3.708667   2.703578   3.129168
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.181763   0.000000
    23  C    1.525403   1.087328   0.000000
    24  H    2.180995   1.760257   1.086246   0.000000
    25  O    2.824724   4.130811   3.356294   2.881953   0.000000
    26  C    1.538424   2.881749   2.552070   2.793989   2.365647
    27  H    2.150194   3.101386   2.749999   3.750871   4.823620
    28  N    2.533559   2.883233   3.101772   3.423764   3.603680
    29  C    2.549094   3.555725   3.085994   2.750215   1.310882
    30  O    3.593474   4.109596   3.874682   3.394960   2.211231
    31  H    3.746416   4.824550   4.088676   3.421744   0.959919
    32  H    2.149701   1.744747   1.084893   1.751088   4.060040
    33  O    4.380027   5.056803   5.351227   6.013369   5.918518
    34  O    4.833786   4.033109   4.531805   4.255972   4.827088
    35  Cl   4.990637   5.999453   5.990815   6.108585   4.725003
    36  H    5.233045   4.108675   4.801663   4.647491   5.613677
    37  H    4.877381   5.602293   5.887691   6.649174   6.624923
    38  H    4.878838   5.703271   5.927751   6.477270   5.993947
    39  H    4.609124   3.686447   4.092465   3.637773   4.430757
    40  H    8.770561   8.752016   9.029249   8.688260   7.753455
    41  H    7.437377   7.739354   8.012835   7.944194   6.934889
    42  O    8.109344   7.837461   8.437914   8.556165   8.407862
    43  H    8.072433   7.688629   8.369290   8.590807   8.689123
    44  H    2.143747   3.857407   3.470579   3.774453   2.681472
    45  H    2.891589   3.385166   3.665909   4.197651   4.355152
    46  H    2.615000   2.156317   2.674325   3.029273   3.994350
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.461226   0.000000
    28  N    1.469399   4.061822   0.000000
    29  C    1.512937   4.679215   2.423171   0.000000
    30  O    2.399286   5.714741   2.684468   1.206107   0.000000
    31  H    3.204309   5.756128   4.289987   1.869448   2.294368
    32  H    3.482570   2.541514   4.105702   4.033996   4.890837
    33  O    3.675371   4.767085   2.895271   4.924806   5.247300
    34  O    3.898697   6.547871   2.972424   3.654162   2.889765
    35  Cl   3.529373   6.446540   3.157848   3.755771   3.575080
    36  H    4.455317   6.727158   3.354356   4.435620   3.788536
    37  H    4.386344   4.867330   3.737188   5.718958   6.133163
    38  H    3.932592   5.492948   3.204663   4.992495   5.197588
    39  H    3.857319   6.398118   3.228254   3.411379   2.701078
    40  H    7.325519  10.592761   6.553427   6.758205   5.670132
    41  H    5.953559   9.008247   5.091409   5.827085   5.037661
    42  O    6.870690   9.315128   5.578162   7.132592   6.434971
    43  H    6.953079   9.087614   5.580541   7.392238   6.801818
    44  H    1.087079   3.682250   2.064084   2.071112   2.935659
    45  H    2.041919   3.937525   1.015658   3.263160   3.600248
    46  H    2.050374   3.999560   1.008856   2.871009   3.064345
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.776357   0.000000
    33  O    6.683799   6.084022   0.000000
    34  O    5.007305   5.547399   5.275045   0.000000
    35  Cl   5.104847   6.971874   3.300149   4.548169   0.000000
    36  H    5.858982   5.749315   5.380719   0.954437   5.132858
    37  H    7.433815   6.502927   0.952194   6.175958   4.090111
    38  H    6.681835   6.730583   0.954815   5.388682   2.635369
    39  H    4.544515   5.063052   5.835669   0.954444   5.096564
    40  H    7.570922  10.109843   7.533042   4.957335   5.140505
    41  H    7.033446   9.082031   5.330633   4.633760   3.097298
    42  O    8.674898   9.441071   5.329054   4.820999   4.748346
    43  H    9.042074   9.322240   5.065502   5.026377   5.107917
    44  H    3.509818   4.274256   3.361708   4.684032   3.051006
    45  H    5.106892   4.548990   1.907878   3.726650   3.085697
    46  H    4.652618   3.659952   3.455113   2.649515   4.087128
                   36         37         38         39         40
    36  H    0.000000
    37  H    6.225906   0.000000
    38  H    5.587869   1.534081   0.000000
    39  H    1.538390   6.721365   6.011508   0.000000
    40  H    5.357034   8.388951   6.992608   5.574227   0.000000
    41  H    5.019181   6.114276   4.670356   5.428919   2.506224
    42  O    4.674022   5.966943   4.946574   5.769992   3.936886
    43  H    4.733284   5.612488   4.805271   5.976716   4.863992
    44  H    5.265854   3.996671   3.465952   4.761326   7.471881
    45  H    3.957439   2.726955   2.356100   4.114824   6.932785
    46  H    2.829583   4.224811   3.923155   2.798784   6.892054
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.696466   0.000000
    43  H    3.519878   0.960174   0.000000
    44  H    5.861741   6.986036   7.093580   0.000000
    45  H    5.167267   5.439265   5.325250   2.227555   0.000000
    46  H    5.645648   5.783777   5.698972   2.890230   1.630277
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.953011   -0.102066    0.416735
      2          6           0       -4.304390   -0.836232    0.294620
      3          6           0       -5.489073    0.011426    0.746100
      4          1           0       -5.318951    0.429850    1.733940
      5          1           0       -6.377517   -0.610194    0.797024
      6          1           0       -5.687427    0.826100    0.060481
      7          6           0       -4.534770   -1.430325   -1.091820
      8          1           0       -3.712613   -2.060850   -1.419708
      9          1           0       -4.680926   -0.651879   -1.835004
     10          1           0       -5.426215   -2.048522   -1.082754
     11          6           0       -2.638117    0.908632   -0.666797
     12          8           0       -1.547499    1.013469   -1.170550
     13          7           0       -1.813167   -1.030215    0.504965
     14          1           0       -1.786871   -1.429769    1.430154
     15          1           0       -1.937220   -1.798357   -0.138786
     16         29           0       -0.028256   -0.206603    0.039044
     17          1           0        4.971973   -0.334209    0.394308
     18          1           0        4.606473    2.107860    0.250358
     19          1           0        4.014126    1.936218   -1.397181
     20          6           0        4.659617    1.493589   -0.643565
     21          6           0        4.277954    0.048068   -0.347369
     22          1           0        3.756745   -0.469727   -2.401711
     23          6           0        4.389969   -0.825746   -1.592662
     24          1           0        4.131548   -1.861370   -1.391089
     25          8           0        3.515274   -2.019452    1.419760
     26          6           0        2.889172   -0.026118    0.310300
     27          1           0        5.676429    1.536382   -1.020068
     28          7           0        1.787038    0.477116   -0.521079
     29          6           0        2.532229   -1.412138    0.800726
     30          8           0        1.437033   -1.901147    0.673798
     31          1           0        3.217438   -2.870943    1.747939
     32          1           0        5.410331   -0.809538   -1.960890
     33          8           0        1.358883    3.298143   -0.030073
     34          8           0       -0.092487   -1.476039   -1.740864
     35         17           0        0.006223    1.088443    2.014070
     36          1           0       -0.293813   -1.127280   -2.606188
     37          1           0        1.709244    4.183364   -0.047530
     38          1           0        0.751266    3.250908    0.704938
     39          1           0        0.538177   -2.182844   -1.857709
     40          1           0       -4.218484   -1.659338    1.000983
     41          1           0       -2.953664    0.478243    1.335851
     42          8           0       -3.637137    1.699174   -0.969170
     43          1           0       -3.355131    2.345634   -1.620704
     44          1           0        2.905788    0.583417    1.210262
     45          1           0        1.776220    1.491929   -0.481093
     46          1           0        1.929583    0.216843   -1.485304
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4851701      0.1528186      0.1423478
 Leave Link  202 at Mon Jun 14 14:45:41 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2612.0512985790 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3147
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     225
 GePol: Fraction of low-weight points (<1% of avg)   =       7.15%
 GePol: Cavity surface area                          =    413.790 Ang**2
 GePol: Cavity volume                                =    455.819 Ang**3
 Leave Link  301 at Mon Jun 14 14:45:41 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.59D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   657   658   663   663   663 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Mon Jun 14 14:45:42 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun 14 14:45:42 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73755040841    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Jun 14 14:45:48 2021, MaxMem=  4294967296 cpu:        87.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29710827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    388.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.01D-15 for   2505    352.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   1375.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.46D-11 for   1883   1841.
 E= -3056.50775653642    
 DIIS: error= 7.57D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3056.50775653642     IErMin= 1 ErrMin= 7.57D-02
 ErrMax= 7.57D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D+01 BMatP= 1.45D+01
 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.117 Goal=   None    Shift=    0.000
 Gap=     0.425 Goal=   None    Shift=    0.000
 GapD=    0.425 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.16D-02 MaxDP=4.36D+00              OVMax= 7.05D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.82D-03    CP:  1.21D+00
 E= -3056.90120944227     Delta-E=       -0.393452905851 Rises=F Damp=T
 DIIS: error= 4.90D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3056.90120944227     IErMin= 2 ErrMin= 4.90D-02
 ErrMax= 4.90D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D+00 BMatP= 1.45D+01
 IDIUse=3 WtCom= 5.10D-01 WtEn= 4.90D-01
 Coeff-Com:  0.268D+00 0.732D+00
 Coeff-En:   0.354D+00 0.646D+00
 Coeff:      0.310D+00 0.690D+00
 Gap=     0.396 Goal=   None    Shift=    0.000
 Gap=     0.025 Goal=   None    Shift=    0.000
 RMSDP=1.25D-02 MaxDP=2.49D+00 DE=-3.93D-01 OVMax= 5.20D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.51D-03    CP:  9.15D-01  3.13D-01
 E= -3057.90142492632     Delta-E=       -1.000215484057 Rises=F Damp=F
 DIIS: error= 1.12D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.90142492632     IErMin= 3 ErrMin= 1.12D-02
 ErrMax= 1.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-01 BMatP= 3.80D+00
 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
 Coeff-Com:  0.428D-01 0.201D+00 0.756D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.380D-01 0.178D+00 0.784D+00
 Gap=     0.357 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=3.26D-03 MaxDP=4.93D-01 DE=-1.00D+00 OVMax= 3.99D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.69D-03    CP:  9.63D-01  3.46D-01  8.25D-01
 E= -3057.94512288580     Delta-E=       -0.043697959476 Rises=F Damp=F
 DIIS: error= 4.59D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.94512288580     IErMin= 4 ErrMin= 4.59D-03
 ErrMax= 4.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-01 BMatP= 4.13D-01
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.59D-02
 Coeff-Com: -0.104D-01 0.246D-01 0.369D+00 0.616D+00
 Coeff-En:   0.000D+00 0.000D+00 0.204D+00 0.796D+00
 Coeff:     -0.990D-02 0.235D-01 0.362D+00 0.625D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.73D-04 MaxDP=1.48D-01 DE=-4.37D-02 OVMax= 2.57D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.25D-04    CP:  9.59D-01  3.69D-01  8.37D-01  8.74D-01
 E= -3057.96706787228     Delta-E=       -0.021944986478 Rises=F Damp=F
 DIIS: error= 1.87D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96706787228     IErMin= 5 ErrMin= 1.87D-03
 ErrMax= 1.87D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-03 BMatP= 1.35D-01
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02
 Coeff-Com: -0.820D-02 0.121D-01 0.112D+00 0.244D+00 0.640D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.804D-02 0.119D-01 0.110D+00 0.239D+00 0.646D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.40D-04 MaxDP=3.96D-02 DE=-2.19D-02 OVMax= 7.33D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.01D-04    CP:  9.56D-01  3.75D-01  8.47D-01  8.54D-01  8.99D-01
 E= -3057.96798679161     Delta-E=       -0.000918919330 Rises=F Damp=F
 DIIS: error= 5.63D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96798679161     IErMin= 6 ErrMin= 5.63D-04
 ErrMax= 5.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 5.73D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03
 Coeff-Com: -0.373D-02 0.498D-02-0.140D-01-0.161D-02 0.272D+00 0.742D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.371D-02 0.495D-02-0.139D-01-0.160D-02 0.270D+00 0.744D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.79D-04 MaxDP=5.00D-02 DE=-9.19D-04 OVMax= 9.37D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.34D-05    CP:  9.61D-01  3.82D-01  8.47D-01  8.78D-01  9.04D-01
                    CP:  9.62D-01
 E= -3057.96828174480     Delta-E=       -0.000294953188 Rises=F Damp=F
 DIIS: error= 3.39D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96828174480     IErMin= 7 ErrMin= 3.39D-04
 ErrMax= 3.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.03D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03
 Coeff-Com: -0.995D-03 0.137D-02-0.210D-01-0.346D-01-0.124D-02 0.271D+00
 Coeff-Com:  0.785D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.991D-03 0.137D-02-0.209D-01-0.345D-01-0.124D-02 0.270D+00
 Coeff:      0.786D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.46D-05 MaxDP=1.86D-02 DE=-2.95D-04 OVMax= 6.85D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.92D-05    CP:  9.63D-01  3.88D-01  8.43D-01  8.89D-01  9.15D-01
                    CP:  1.05D+00  1.15D+00
 E= -3057.96837656011     Delta-E=       -0.000094815316 Rises=F Damp=F
 DIIS: error= 3.17D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96837656011     IErMin= 8 ErrMin= 3.17D-04
 ErrMax= 3.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 1.82D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03
 Coeff-Com:  0.343D-03-0.246D-03-0.268D-02-0.944D-02-0.715D-01-0.105D+00
 Coeff-Com:  0.254D+00 0.935D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.341D-03-0.246D-03-0.268D-02-0.941D-02-0.713D-01-0.105D+00
 Coeff:      0.253D+00 0.935D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.86D-05 MaxDP=6.43D-03 DE=-9.48D-05 OVMax= 6.25D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.19D-05    CP:  9.63D-01  3.91D-01  8.42D-01  8.90D-01  9.04D-01
                    CP:  1.12D+00  1.30D+00  1.30D+00
 E= -3057.96843541284     Delta-E=       -0.000058852726 Rises=F Damp=F
 DIIS: error= 2.88D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96843541284     IErMin= 9 ErrMin= 2.88D-04
 ErrMax= 2.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 4.82D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03
 Coeff-Com:  0.458D-04 0.862D-04 0.424D-02 0.703D-02-0.635D-02-0.539D-01
 Coeff-Com: -0.108D+00 0.111D+00 0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.456D-04 0.859D-04 0.423D-02 0.701D-02-0.633D-02-0.537D-01
 Coeff:     -0.107D+00 0.111D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.49D-05 MaxDP=3.83D-03 DE=-5.89D-05 OVMax= 4.28D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.63D-01  3.91D-01  8.42D-01  8.88D-01  8.83D-01
                    CP:  1.13D+00  1.41D+00  1.56D+00  1.51D+00
 E= -3057.96847571357     Delta-E=       -0.000040300732 Rises=F Damp=F
 DIIS: error= 2.65D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96847571357     IErMin=10 ErrMin= 2.65D-04
 ErrMax= 2.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 2.20D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03
 Coeff-Com: -0.287D-03 0.429D-03 0.236D-02 0.730D-02 0.381D-01 0.511D-01
 Coeff-Com: -0.166D+00-0.541D+00 0.695D-01 0.154D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.286D-03 0.427D-03 0.236D-02 0.728D-02 0.380D-01 0.510D-01
 Coeff:     -0.166D+00-0.540D+00 0.693D-01 0.154D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.31D-05 MaxDP=4.14D-03 DE=-4.03D-05 OVMax= 6.57D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.59D-06    CP:  9.63D-01  3.92D-01  8.42D-01  8.87D-01  8.62D-01
                    CP:  1.14D+00  1.50D+00  1.97D+00  2.40D+00  2.06D+00
 E= -3057.96853348802     Delta-E=       -0.000057774451 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96853348802     IErMin=11 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.67D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com: -0.105D-04-0.352D-03-0.349D-02-0.510D-02 0.200D-01 0.699D-01
 Coeff-Com:  0.699D-01-0.264D+00-0.121D+01 0.468D+00 0.185D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.105D-04-0.351D-03-0.348D-02-0.508D-02 0.199D-01 0.697D-01
 Coeff:      0.698D-01-0.263D+00-0.121D+01 0.467D+00 0.185D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.16D-05 MaxDP=5.84D-03 DE=-5.78D-05 OVMax= 1.06D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.15D-05    CP:  9.63D-01  3.93D-01  8.42D-01  8.86D-01  8.40D-01
                    CP:  1.17D+00  1.65D+00  2.53D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00
 E= -3057.96860340821     Delta-E=       -0.000069920192 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96860340821     IErMin=12 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-06 BMatP= 1.13D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.363D-03-0.769D-03-0.333D-02-0.824D-02-0.909D-02 0.120D-01
 Coeff-Com:  0.144D+00 0.211D+00-0.570D+00-0.704D+00 0.628D+00 0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.362D-03-0.768D-03-0.332D-02-0.823D-02-0.908D-02 0.119D-01
 Coeff:      0.143D+00 0.210D+00-0.569D+00-0.703D+00 0.628D+00 0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.10D-05 MaxDP=6.06D-03 DE=-6.99D-05 OVMax= 7.84D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  9.63D-01  3.93D-01  8.43D-01  8.83D-01  8.21D-01
                    CP:  1.19D+00  1.81D+00  2.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00
 E= -3057.96863156380     Delta-E=       -0.000028155585 Rises=F Damp=F
 DIIS: error= 5.26D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96863156380     IErMin=13 ErrMin= 5.26D-05
 ErrMax= 5.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 6.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.799D-04-0.107D-03 0.149D-02 0.175D-02-0.420D-02-0.142D-01
 Coeff-Com: -0.549D-02 0.107D+00 0.293D+00-0.211D+00-0.510D+00 0.105D+00
 Coeff-Com:  0.124D+01
 Coeff:      0.799D-04-0.107D-03 0.149D-02 0.175D-02-0.420D-02-0.142D-01
 Coeff:     -0.549D-02 0.107D+00 0.293D+00-0.211D+00-0.510D+00 0.105D+00
 Coeff:      0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=2.13D-03 DE=-2.82D-05 OVMax= 2.86D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.41D-06    CP:  9.63D-01  3.92D-01  8.44D-01  8.82D-01  8.19D-01
                    CP:  1.20D+00  1.85D+00  2.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.60D+00  1.45D+00
 E= -3057.96863602614     Delta-E=       -0.000004462340 Rises=F Damp=F
 DIIS: error= 2.77D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96863602614     IErMin=14 ErrMin= 2.77D-05
 ErrMax= 2.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 1.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.504D-04 0.145D-03 0.809D-03 0.167D-02 0.379D-04-0.444D-02
 Coeff-Com: -0.260D-01-0.194D-01 0.138D+00 0.893D-01-0.211D+00-0.242D+00
 Coeff-Com:  0.391D+00 0.882D+00
 Coeff:     -0.504D-04 0.145D-03 0.809D-03 0.167D-02 0.379D-04-0.444D-02
 Coeff:     -0.260D-01-0.194D-01 0.138D+00 0.893D-01-0.211D+00-0.242D+00
 Coeff:      0.391D+00 0.882D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.21D-06 MaxDP=5.71D-04 DE=-4.46D-06 OVMax= 1.10D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  9.63D-01  3.92D-01  8.44D-01  8.82D-01  8.18D-01
                    CP:  1.20D+00  1.87D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.73D+00  1.60D+00  1.24D+00
 E= -3057.96863671486     Delta-E=       -0.000000688718 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96863671486     IErMin=15 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 3.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-04 0.514D-04-0.461D-04 0.126D-03 0.535D-04-0.502D-03
 Coeff-Com: -0.612D-02-0.170D-01-0.101D-01 0.451D-01 0.258D-01-0.630D-01
 Coeff-Com: -0.110D+00 0.257D+00 0.879D+00
 Coeff:     -0.239D-04 0.514D-04-0.461D-04 0.126D-03 0.535D-04-0.502D-03
 Coeff:     -0.612D-02-0.170D-01-0.101D-01 0.451D-01 0.258D-01-0.630D-01
 Coeff:     -0.110D+00 0.257D+00 0.879D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=2.06D-04 DE=-6.89D-07 OVMax= 3.87D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.17D-07    CP:  9.63D-01  3.92D-01  8.44D-01  8.82D-01  8.18D-01
                    CP:  1.20D+00  1.88D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.77D+00  1.64D+00  1.30D+00  1.39D+00
 E= -3057.96863692591     Delta-E=       -0.000000211056 Rises=F Damp=F
 DIIS: error= 1.94D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96863692591     IErMin=16 ErrMin= 1.94D-05
 ErrMax= 1.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-08 BMatP= 1.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.899D-05-0.322D-04-0.184D-03-0.345D-03-0.112D-04 0.578D-03
 Coeff-Com:  0.526D-02 0.508D-02-0.296D-01-0.190D-01 0.532D-01 0.595D-01
 Coeff-Com: -0.149D+00-0.235D+00 0.207D+00 0.110D+01
 Coeff:      0.899D-05-0.322D-04-0.184D-03-0.345D-03-0.112D-04 0.578D-03
 Coeff:      0.526D-02 0.508D-02-0.296D-01-0.190D-01 0.532D-01 0.595D-01
 Coeff:     -0.149D+00-0.235D+00 0.207D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=3.15D-04 DE=-2.11D-07 OVMax= 4.32D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.59D-07    CP:  9.63D-01  3.92D-01  8.44D-01  8.82D-01  8.19D-01
                    CP:  1.21D+00  1.89D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.77D+00  1.64D+00  1.39D+00  1.80D+00
                    CP:  1.54D+00
 E= -3057.96863712110     Delta-E=       -0.000000195193 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96863712110     IErMin=17 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-08 BMatP= 9.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-04-0.435D-04 0.268D-04-0.129D-03 0.380D-03 0.162D-02
 Coeff-Com:  0.583D-02 0.119D-01 0.868D-02-0.320D-01-0.204D-01 0.560D-01
 Coeff-Com:  0.812D-01-0.350D+00-0.865D+00 0.452D+00 0.165D+01
 Coeff:      0.204D-04-0.435D-04 0.268D-04-0.129D-03 0.380D-03 0.162D-02
 Coeff:      0.583D-02 0.119D-01 0.868D-02-0.320D-01-0.204D-01 0.560D-01
 Coeff:      0.812D-01-0.350D+00-0.865D+00 0.452D+00 0.165D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=4.01D-04 DE=-1.95D-07 OVMax= 8.33D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.23D-07    CP:  9.63D-01  3.92D-01  8.44D-01  8.82D-01  8.21D-01
                    CP:  1.21D+00  1.89D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  1.66D+00  1.48D+00  2.62D+00
                    CP:  2.89D+00  2.28D+00
 E= -3057.96863740591     Delta-E=       -0.000000284806 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96863740591     IErMin=18 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 6.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-06 0.133D-04 0.237D-03 0.330D-03 0.802D-04-0.115D-03
 Coeff-Com: -0.245D-02 0.162D-02 0.369D-01 0.119D-02-0.710D-01-0.313D-01
 Coeff-Com:  0.224D+00 0.320D-01-0.689D+00-0.825D+00 0.862D+00 0.146D+01
 Coeff:     -0.199D-06 0.133D-04 0.237D-03 0.330D-03 0.802D-04-0.115D-03
 Coeff:     -0.245D-02 0.162D-02 0.369D-01 0.119D-02-0.710D-01-0.313D-01
 Coeff:      0.224D+00 0.320D-01-0.689D+00-0.825D+00 0.862D+00 0.146D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.05D-06 MaxDP=4.54D-04 DE=-2.85D-07 OVMax= 1.03D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  9.63D-01  3.92D-01  8.44D-01  8.82D-01  8.22D-01
                    CP:  1.21D+00  1.90D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.80D+00  1.66D+00  1.51D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.77D+00
 E= -3057.96863759202     Delta-E=       -0.000000186113 Rises=F Damp=F
 DIIS: error= 3.55D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.96863759202     IErMin=19 ErrMin= 3.55D-06
 ErrMax= 3.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 3.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.804D-05 0.211D-04 0.644D-04 0.131D-03-0.227D-03-0.851D-03
 Coeff-Com: -0.216D-02-0.775D-03 0.755D-02 0.215D-02-0.146D-01-0.152D-01
 Coeff-Com:  0.489D-01 0.100D+00 0.353D-01-0.382D+00-0.234D+00 0.459D+00
 Coeff-Com:  0.997D+00
 Coeff:     -0.804D-05 0.211D-04 0.644D-04 0.131D-03-0.227D-03-0.851D-03
 Coeff:     -0.216D-02-0.775D-03 0.755D-02 0.215D-02-0.146D-01-0.152D-01
 Coeff:      0.489D-01 0.100D+00 0.353D-01-0.382D+00-0.234D+00 0.459D+00
 Coeff:      0.997D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.30D-04 DE=-1.86D-07 OVMax= 3.80D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.25D-07    CP:  9.63D-01  3.93D-01  8.44D-01  8.82D-01  8.22D-01
                    CP:  1.22D+00  1.90D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.82D+00  1.66D+00  1.50D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.19D+00  1.42D+00
 E= -3057.96863761483     Delta-E=       -0.000000022805 Rises=F Damp=F
 DIIS: error= 8.78D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96863761483     IErMin=20 ErrMin= 8.78D-07
 ErrMax= 8.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 8.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-05 0.416D-05-0.120D-04 0.249D-05-0.120D-03-0.459D-03
 Coeff-Com: -0.428D-03 0.613D-03-0.291D-02-0.300D-02 0.100D-01 0.617D-02
 Coeff-Com: -0.376D-01 0.741D-02 0.151D+00 0.101D+00-0.246D+00-0.202D+00
 Coeff-Com:  0.282D+00 0.935D+00
 Coeff:     -0.374D-05 0.416D-05-0.120D-04 0.249D-05-0.120D-03-0.459D-03
 Coeff:     -0.428D-03 0.613D-03-0.291D-02-0.300D-02 0.100D-01 0.617D-02
 Coeff:     -0.376D-01 0.741D-02 0.151D+00 0.101D+00-0.246D+00-0.202D+00
 Coeff:      0.282D+00 0.935D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.23D-07 MaxDP=1.17D-04 DE=-2.28D-08 OVMax= 9.20D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96863761648     Delta-E=       -0.000000001658 Rises=F Damp=F
 DIIS: error= 2.90D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96863761648     IErMin=20 ErrMin= 2.90D-07
 ErrMax= 2.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-05-0.168D-04-0.205D-04 0.905D-04 0.258D-03 0.115D-03
 Coeff-Com: -0.861D-03-0.206D-02 0.165D-02 0.475D-02 0.588D-03-0.174D-01
 Coeff-Com: -0.101D-01 0.301D-01 0.786D-01-0.879D-02-0.117D+00-0.141D+00
 Coeff-Com:  0.148D+00 0.103D+01
 Coeff:     -0.204D-05-0.168D-04-0.205D-04 0.905D-04 0.258D-03 0.115D-03
 Coeff:     -0.861D-03-0.206D-02 0.165D-02 0.475D-02 0.588D-03-0.174D-01
 Coeff:     -0.101D-01 0.301D-01 0.786D-01-0.879D-02-0.117D+00-0.141D+00
 Coeff:      0.148D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=3.63D-05 DE=-1.66D-09 OVMax= 2.48D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  1.00D+00
 E= -3057.96863761675     Delta-E=       -0.000000000267 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96863761675     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-11 BMatP= 2.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-05 0.514D-05 0.739D-04 0.179D-03-0.834D-04-0.914D-03
 Coeff-Com:  0.144D-03 0.256D-02-0.150D-02-0.333D-02 0.487D-02 0.525D-02
 Coeff-Com: -0.150D-01-0.203D-01 0.319D-01 0.249D-01-0.594D-01-0.134D+00
 Coeff-Com:  0.148D+00 0.102D+01
 Coeff:      0.146D-05 0.514D-05 0.739D-04 0.179D-03-0.834D-04-0.914D-03
 Coeff:      0.144D-03 0.256D-02-0.150D-02-0.333D-02 0.487D-02 0.525D-02
 Coeff:     -0.150D-01-0.203D-01 0.319D-01 0.249D-01-0.594D-01-0.134D+00
 Coeff:      0.148D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=3.15D-05 DE=-2.67D-10 OVMax= 6.02D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.47D-08    CP:  1.00D+00  1.40D+00
 E= -3057.96863761699     Delta-E=       -0.000000000241 Rises=F Damp=F
 DIIS: error= 9.41D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96863761699     IErMin=20 ErrMin= 9.41D-08
 ErrMax= 9.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 7.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-05-0.176D-04-0.296D-04 0.471D-04 0.227D-03 0.110D-03
 Coeff-Com: -0.496D-03-0.706D-03 0.375D-03 0.385D-02-0.455D-03-0.117D-01
 Coeff-Com: -0.112D-01 0.124D-01 0.210D-01 0.755D-02-0.500D-01-0.208D+00
 Coeff-Com:  0.113D+00 0.112D+01
 Coeff:     -0.157D-05-0.176D-04-0.296D-04 0.471D-04 0.227D-03 0.110D-03
 Coeff:     -0.496D-03-0.706D-03 0.375D-03 0.385D-02-0.455D-03-0.117D-01
 Coeff:     -0.112D-01 0.124D-01 0.210D-01 0.755D-02-0.500D-01-0.208D+00
 Coeff:      0.113D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.22D-08 MaxDP=1.95D-05 DE=-2.41D-10 OVMax= 3.51D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.34D-08    CP:  1.00D+00  1.73D+00  9.18D-01
 E= -3057.96863761696     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.83D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96863761699     IErMin=20 ErrMin= 3.83D-08
 ErrMax= 3.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-12 BMatP= 2.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-05-0.190D-04 0.107D-04 0.100D-03 0.539D-05-0.328D-03
 Coeff-Com:  0.323D-03 0.510D-03-0.125D-02-0.161D-02 0.197D-02 0.506D-02
 Coeff-Com: -0.331D-02-0.509D-02 0.644D-02 0.133D-01-0.102D-01-0.140D+00
 Coeff-Com: -0.640D-01 0.120D+01
 Coeff:     -0.455D-05-0.190D-04 0.107D-04 0.100D-03 0.539D-05-0.328D-03
 Coeff:      0.323D-03 0.510D-03-0.125D-02-0.161D-02 0.197D-02 0.506D-02
 Coeff:     -0.331D-02-0.509D-02 0.644D-02 0.133D-01-0.102D-01-0.140D+00
 Coeff:     -0.640D-01 0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.30D-08 MaxDP=6.40D-06 DE= 3.18D-11 OVMax= 1.55D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.76D-09    CP:  1.00D+00  1.85D+00  1.03D+00  1.26D+00
 E= -3057.96863761696     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 2.61D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96863761699     IErMin=20 ErrMin= 2.61D-08
 ErrMax= 2.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 3.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-05-0.979D-06-0.106D-04-0.270D-04-0.115D-05 0.213D-03
 Coeff-Com:  0.373D-04-0.106D-02 0.193D-03 0.369D-02 0.206D-02-0.531D-02
 Coeff-Com: -0.430D-02 0.563D-02 0.177D-01 0.285D-01-0.882D-01-0.268D+00
 Coeff-Com:  0.445D+00 0.864D+00
 Coeff:     -0.307D-05-0.979D-06-0.106D-04-0.270D-04-0.115D-05 0.213D-03
 Coeff:      0.373D-04-0.106D-02 0.193D-03 0.369D-02 0.206D-02-0.531D-02
 Coeff:     -0.430D-02 0.563D-02 0.177D-01 0.285D-01-0.882D-01-0.268D+00
 Coeff:      0.445D+00 0.864D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=3.49D-06 DE= 1.82D-12 OVMax= 6.92D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.89D-09    CP:  1.00D+00  1.89D+00  1.09D+00  1.39D+00  1.15D+00
 E= -3057.96863761694     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 2.10D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.96863761699     IErMin=20 ErrMin= 2.10D-08
 ErrMax= 2.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 1.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.916D-05-0.313D-04-0.159D-04 0.896D-04 0.575D-05-0.122D-03
 Coeff-Com: -0.869D-04 0.620D-03 0.126D-02-0.594D-03-0.183D-02-0.503D-03
 Coeff-Com:  0.125D-02 0.517D-02 0.947D-02-0.497D-02-0.661D-01-0.122D+00
 Coeff-Com:  0.257D+00 0.922D+00
 Coeff:     -0.916D-05-0.313D-04-0.159D-04 0.896D-04 0.575D-05-0.122D-03
 Coeff:     -0.869D-04 0.620D-03 0.126D-02-0.594D-03-0.183D-02-0.503D-03
 Coeff:      0.125D-02 0.517D-02 0.947D-02-0.497D-02-0.661D-01-0.122D+00
 Coeff:      0.257D+00 0.922D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.58D-09 MaxDP=1.43D-06 DE= 2.09D-11 OVMax= 2.73D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.39D-09    CP:  1.00D+00  1.91D+00  1.10D+00  1.46D+00  1.10D+00
                    CP:  1.01D+00
 E= -3057.96863761696     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3057.96863761699     IErMin=20 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 2.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-05-0.691D-05-0.120D-04-0.197D-05 0.205D-04 0.716D-04
 Coeff-Com: -0.137D-03-0.418D-03 0.119D-03 0.694D-03 0.146D-03-0.130D-02
 Coeff-Com: -0.183D-02-0.200D-02 0.131D-01 0.349D-01-0.880D-01-0.126D+00
 Coeff-Com:  0.118D+00 0.105D+01
 Coeff:      0.607D-05-0.691D-05-0.120D-04-0.197D-05 0.205D-04 0.716D-04
 Coeff:     -0.137D-03-0.418D-03 0.119D-03 0.694D-03 0.146D-03-0.130D-02
 Coeff:     -0.183D-02-0.200D-02 0.131D-01 0.349D-01-0.880D-01-0.126D+00
 Coeff:      0.118D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.76D-09 MaxDP=4.11D-07 DE=-2.36D-11 OVMax= 2.19D-07

 Error on total polarization charges =  0.01579
 SCF Done:  E(UBHandHLYP) =  -3057.96863762     A.U. after   27 cycles
            NFock= 27  Conv=0.18D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053169203693D+03 PE=-1.246103879412D+04 EE= 3.737849654234D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Mon Jun 14 15:04:38 2021, MaxMem=  4294967296 cpu:     17963.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.93598444D+02


 **** Warning!!: The largest beta MO coefficient is  0.97313646D+02

 Leave Link  801 at Mon Jun 14 15:04:38 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Mon Jun 14 15:04:40 2021, MaxMem=  4294967296 cpu:        33.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun 14 15:04:41 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     236
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun 14 15:26:03 2021, MaxMem=  4294967296 cpu:     20325.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.17D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.58D+01 4.94D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.24D-01 6.59D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.35D-03 3.93D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.24D-05 3.84D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.38D-07 2.44D-05.
    119 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 1.77D-09 2.14D-06.
     39 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.37D-11 2.65D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.64D-13 2.00D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.77D-15 4.46D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 9.62D-16 1.28D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   993 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.38 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun 14 17:46:27 2021, MaxMem=  4294967296 cpu:    134138.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37001-102.74247 -39.74317 -34.83091 -34.80923
 Alpha  occ. eigenvalues --  -34.78908 -19.75979 -19.75878 -19.72922 -19.71190
 Alpha  occ. eigenvalues --  -19.71004 -19.69267 -14.85090 -14.84126 -10.76531
 Alpha  occ. eigenvalues --  -10.76264 -10.65930 -10.65501 -10.60737 -10.60458
 Alpha  occ. eigenvalues --  -10.57699 -10.57652 -10.57362 -10.57080  -9.81928
 Alpha  occ. eigenvalues --   -7.46967  -7.46690  -7.46672  -4.77211  -3.23966
 Alpha  occ. eigenvalues --   -3.19679  -3.15738  -1.30491  -1.30273  -1.20733
 Alpha  occ. eigenvalues --   -1.20502  -1.20118  -1.16622  -1.08119  -1.07432
 Alpha  occ. eigenvalues --   -0.93496  -0.93297  -0.86157  -0.85316  -0.85087
 Alpha  occ. eigenvalues --   -0.80210  -0.80014  -0.74676  -0.74001  -0.69354
 Alpha  occ. eigenvalues --   -0.68656  -0.66831  -0.65199  -0.64866  -0.63980
 Alpha  occ. eigenvalues --   -0.63423  -0.62966  -0.62607  -0.59767  -0.58416
 Alpha  occ. eigenvalues --   -0.58043  -0.57505  -0.57095  -0.56840  -0.56036
 Alpha  occ. eigenvalues --   -0.55028  -0.53588  -0.53367  -0.52875  -0.52827
 Alpha  occ. eigenvalues --   -0.52430  -0.51318  -0.50439  -0.50115  -0.49860
 Alpha  occ. eigenvalues --   -0.48296  -0.47541  -0.47431  -0.46097  -0.45933
 Alpha  occ. eigenvalues --   -0.45653  -0.44970  -0.44194  -0.43506  -0.42784
 Alpha  occ. eigenvalues --   -0.42093  -0.41567  -0.41384  -0.40988  -0.40913
 Alpha  occ. eigenvalues --   -0.40104  -0.39837  -0.38907  -0.38103  -0.34156
 Alpha  occ. eigenvalues --   -0.33969  -0.33876
 Alpha virt. eigenvalues --   -0.00523   0.00907   0.01198   0.01450   0.02135
 Alpha virt. eigenvalues --    0.02314   0.02582   0.02819   0.03421   0.04077
 Alpha virt. eigenvalues --    0.04189   0.04621   0.04809   0.05081   0.05487
 Alpha virt. eigenvalues --    0.05798   0.06292   0.06413   0.06810   0.07144
 Alpha virt. eigenvalues --    0.07834   0.08218   0.08420   0.08707   0.08984
 Alpha virt. eigenvalues --    0.09491   0.10009   0.10317   0.10380   0.10607
 Alpha virt. eigenvalues --    0.11114   0.11782   0.11968   0.12278   0.12411
 Alpha virt. eigenvalues --    0.12854   0.13296   0.13459   0.13831   0.14141
 Alpha virt. eigenvalues --    0.14196   0.14604   0.14743   0.14839   0.14886
 Alpha virt. eigenvalues --    0.15267   0.15849   0.15907   0.16136   0.16274
 Alpha virt. eigenvalues --    0.16389   0.16418   0.16613   0.16876   0.17321
 Alpha virt. eigenvalues --    0.17458   0.17753   0.18225   0.18326   0.18452
 Alpha virt. eigenvalues --    0.18691   0.19199   0.19248   0.19694   0.19930
 Alpha virt. eigenvalues --    0.20171   0.20438   0.20524   0.20865   0.21310
 Alpha virt. eigenvalues --    0.21546   0.21863   0.22148   0.22393   0.22719
 Alpha virt. eigenvalues --    0.23096   0.23342   0.23795   0.24128   0.24642
 Alpha virt. eigenvalues --    0.24689   0.25044   0.25162   0.25438   0.25662
 Alpha virt. eigenvalues --    0.26285   0.26667   0.27129   0.27207   0.27821
 Alpha virt. eigenvalues --    0.27905   0.28095   0.28423   0.28709   0.29197
 Alpha virt. eigenvalues --    0.29402   0.29822   0.30011   0.30439   0.30976
 Alpha virt. eigenvalues --    0.31148   0.31245   0.31525   0.32051   0.32355
 Alpha virt. eigenvalues --    0.32697   0.33066   0.33156   0.33481   0.33768
 Alpha virt. eigenvalues --    0.34267   0.34482   0.34770   0.35357   0.35500
 Alpha virt. eigenvalues --    0.35617   0.36393   0.36787   0.36995   0.37375
 Alpha virt. eigenvalues --    0.37640   0.37834   0.37973   0.38438   0.39070
 Alpha virt. eigenvalues --    0.39652   0.40018   0.40403   0.40686   0.40892
 Alpha virt. eigenvalues --    0.41720   0.42343   0.42690   0.42883   0.43932
 Alpha virt. eigenvalues --    0.44315   0.44382   0.44851   0.45550   0.46689
 Alpha virt. eigenvalues --    0.46864   0.47648   0.47977   0.48754   0.49176
 Alpha virt. eigenvalues --    0.49501   0.50126   0.50840   0.51200   0.51701
 Alpha virt. eigenvalues --    0.52082   0.52377   0.54054   0.54762   0.55038
 Alpha virt. eigenvalues --    0.55656   0.56120   0.56466   0.57914   0.58357
 Alpha virt. eigenvalues --    0.58590   0.59095   0.59912   0.60664   0.61053
 Alpha virt. eigenvalues --    0.62059   0.62130   0.62943   0.63099   0.64254
 Alpha virt. eigenvalues --    0.64503   0.64788   0.66146   0.66505   0.66872
 Alpha virt. eigenvalues --    0.67504   0.68159   0.68477   0.69979   0.70529
 Alpha virt. eigenvalues --    0.71180   0.71382   0.72600   0.72811   0.73250
 Alpha virt. eigenvalues --    0.74650   0.74688   0.75374   0.75676   0.75963
 Alpha virt. eigenvalues --    0.76119   0.76778   0.77284   0.77687   0.78322
 Alpha virt. eigenvalues --    0.78968   0.79211   0.79844   0.80644   0.81358
 Alpha virt. eigenvalues --    0.81785   0.82435   0.82579   0.83175   0.83434
 Alpha virt. eigenvalues --    0.84063   0.84471   0.85406   0.85787   0.86883
 Alpha virt. eigenvalues --    0.87475   0.88177   0.88270   0.88942   0.90503
 Alpha virt. eigenvalues --    0.91210   0.92869   0.96127   0.96695   0.98240
 Alpha virt. eigenvalues --    0.99067   0.99343   1.01489   1.02898   1.03350
 Alpha virt. eigenvalues --    1.04348   1.04491   1.06323   1.07601   1.08318
 Alpha virt. eigenvalues --    1.09032   1.11256   1.11618   1.12456   1.13095
 Alpha virt. eigenvalues --    1.14564   1.14726   1.15283   1.17055   1.17724
 Alpha virt. eigenvalues --    1.18331   1.19901   1.20580   1.21013   1.21762
 Alpha virt. eigenvalues --    1.22493   1.23483   1.24482   1.25174   1.26221
 Alpha virt. eigenvalues --    1.26559   1.26948   1.27866   1.30710   1.31047
 Alpha virt. eigenvalues --    1.31735   1.32693   1.33190   1.35049   1.35522
 Alpha virt. eigenvalues --    1.35953   1.36720   1.37232   1.38700   1.40430
 Alpha virt. eigenvalues --    1.40869   1.42268   1.42838   1.45243   1.46003
 Alpha virt. eigenvalues --    1.46364   1.48792   1.50390   1.51368   1.53913
 Alpha virt. eigenvalues --    1.54531   1.54759   1.55764   1.55896   1.56150
 Alpha virt. eigenvalues --    1.57484   1.57957   1.58517   1.59311   1.59867
 Alpha virt. eigenvalues --    1.60863   1.61810   1.62849   1.63689   1.65119
 Alpha virt. eigenvalues --    1.65803   1.66296   1.66672   1.67148   1.68060
 Alpha virt. eigenvalues --    1.68335   1.68625   1.69411   1.70231   1.70490
 Alpha virt. eigenvalues --    1.71335   1.71719   1.73260   1.73588   1.73744
 Alpha virt. eigenvalues --    1.75219   1.75621   1.76517   1.77094   1.77902
 Alpha virt. eigenvalues --    1.78448   1.78939   1.79703   1.80253   1.80647
 Alpha virt. eigenvalues --    1.81410   1.82065   1.82579   1.83981   1.84557
 Alpha virt. eigenvalues --    1.86147   1.86266   1.86944   1.87889   1.88946
 Alpha virt. eigenvalues --    1.89278   1.90576   1.91010   1.91469   1.91941
 Alpha virt. eigenvalues --    1.93182   1.93614   1.94807   1.97782   1.98693
 Alpha virt. eigenvalues --    2.00439   2.01556   2.02107   2.03103   2.04980
 Alpha virt. eigenvalues --    2.05954   2.06406   2.07836   2.08738   2.10057
 Alpha virt. eigenvalues --    2.11323   2.11848   2.12794   2.14108   2.14952
 Alpha virt. eigenvalues --    2.15422   2.16632   2.17042   2.17821   2.18997
 Alpha virt. eigenvalues --    2.20848   2.22027   2.22749   2.24239   2.25087
 Alpha virt. eigenvalues --    2.26254   2.27160   2.27630   2.28207   2.28754
 Alpha virt. eigenvalues --    2.30965   2.31489   2.32517   2.33352   2.34666
 Alpha virt. eigenvalues --    2.35595   2.36225   2.39089   2.42528   2.43485
 Alpha virt. eigenvalues --    2.43740   2.44923   2.46428   2.49101   2.49668
 Alpha virt. eigenvalues --    2.50583   2.53280   2.53644   2.54510   2.59142
 Alpha virt. eigenvalues --    2.59337   2.60216   2.60868   2.61993   2.62404
 Alpha virt. eigenvalues --    2.63921   2.64123   2.64628   2.65126   2.65258
 Alpha virt. eigenvalues --    2.65585   2.66491   2.67649   2.68305   2.69056
 Alpha virt. eigenvalues --    2.69709   2.70943   2.72596   2.73598   2.74136
 Alpha virt. eigenvalues --    2.74458   2.75497   2.76652   2.77119   2.77735
 Alpha virt. eigenvalues --    2.79382   2.80015   2.80922   2.81244   2.81929
 Alpha virt. eigenvalues --    2.83189   2.84466   2.85318   2.87118   2.88231
 Alpha virt. eigenvalues --    2.88579   2.90215   2.90525   2.91550   2.94809
 Alpha virt. eigenvalues --    2.95652   2.97587   2.99071   2.99525   3.01195
 Alpha virt. eigenvalues --    3.03118   3.03798   3.06019   3.06395   3.08681
 Alpha virt. eigenvalues --    3.09231   3.11020   3.13058   3.14418   3.15569
 Alpha virt. eigenvalues --    3.15832   3.16351   3.17885   3.19116   3.19582
 Alpha virt. eigenvalues --    3.20062   3.21266   3.21892   3.23429   3.26145
 Alpha virt. eigenvalues --    3.26729   3.28871   3.29317   3.30541   3.32295
 Alpha virt. eigenvalues --    3.33115   3.33632   3.35024   3.36954   3.37500
 Alpha virt. eigenvalues --    3.42369   3.42600   3.42884   3.44992   3.46775
 Alpha virt. eigenvalues --    3.48187   3.51382   3.52357   3.61072   3.63518
 Alpha virt. eigenvalues --    3.73398   3.75842   3.76363   3.76955   3.85384
 Alpha virt. eigenvalues --    3.86321   3.88208   3.88993   3.94653   3.94872
 Alpha virt. eigenvalues --    3.95236   3.96013   3.98642   3.98828   3.99391
 Alpha virt. eigenvalues --    3.99966   4.00614   4.01247   4.02185   4.02971
 Alpha virt. eigenvalues --    4.05993   4.07570   4.08121   4.09963   4.10558
 Alpha virt. eigenvalues --    4.12612   4.13532   4.15315   4.17699   4.22510
 Alpha virt. eigenvalues --    4.25416   4.26613   4.27407   4.32383   4.41494
 Alpha virt. eigenvalues --    4.45864   4.47307   4.47979   4.52686   4.54746
 Alpha virt. eigenvalues --    4.89415   4.93437   4.99234   5.01159   5.18773
 Alpha virt. eigenvalues --    5.20578   5.22564   5.27591   5.29922   5.31082
 Alpha virt. eigenvalues --    5.46732   5.48261   5.62597   5.63132   5.65372
 Alpha virt. eigenvalues --    5.67479   5.85851   5.86783   5.87880   5.89342
 Alpha virt. eigenvalues --    6.13545   6.14991   7.65736   7.68359   7.70874
 Alpha virt. eigenvalues --    7.82851   7.85416  10.16486  10.17896  10.27429
 Alpha virt. eigenvalues --   10.33718  24.21536  24.23253  24.26009  24.28031
 Alpha virt. eigenvalues --   24.29133  24.29527  24.42036  24.42502  24.43192
 Alpha virt. eigenvalues --   24.43492  26.49154  26.68639  26.94213  33.02783
 Alpha virt. eigenvalues --   36.11972  36.15922  43.75666  43.80550  43.87847
 Alpha virt. eigenvalues --   50.49660  50.50969  50.52463  50.54343  50.63806
 Alpha virt. eigenvalues --   50.64082 185.55390 217.26766 982.34474
  Beta  occ. eigenvalues -- -325.36995-102.74177 -39.71382 -34.78912 -34.78312
  Beta  occ. eigenvalues --  -34.77912 -19.75980 -19.75878 -19.72817 -19.71178
  Beta  occ. eigenvalues --  -19.70991 -19.69268 -14.84884 -14.83919 -10.76529
  Beta  occ. eigenvalues --  -10.76262 -10.65938 -10.65509 -10.60731 -10.60452
  Beta  occ. eigenvalues --  -10.57699 -10.57652 -10.57362 -10.57079  -9.81859
  Beta  occ. eigenvalues --   -7.46736  -7.46650  -7.46632  -4.70680  -3.13142
  Beta  occ. eigenvalues --   -3.12563  -3.11591  -1.30483  -1.30264  -1.20689
  Beta  occ. eigenvalues --   -1.20467  -1.19963  -1.16623  -1.07795  -1.07114
  Beta  occ. eigenvalues --   -0.93420  -0.93218  -0.85650  -0.85279  -0.85053
  Beta  occ. eigenvalues --   -0.80207  -0.80011  -0.74618  -0.73954  -0.69274
  Beta  occ. eigenvalues --   -0.68619  -0.66742  -0.65069  -0.64773  -0.63605
  Beta  occ. eigenvalues --   -0.63034  -0.62566  -0.60063  -0.58419  -0.57926
  Beta  occ. eigenvalues --   -0.57394  -0.56765  -0.56131  -0.55613  -0.54247
  Beta  occ. eigenvalues --   -0.53102  -0.52870  -0.52082  -0.51481  -0.51132
  Beta  occ. eigenvalues --   -0.50225  -0.50030  -0.49443  -0.49057  -0.48358
  Beta  occ. eigenvalues --   -0.47877  -0.47237  -0.46164  -0.45927  -0.45493
  Beta  occ. eigenvalues --   -0.45103  -0.44139  -0.43384  -0.43058  -0.42075
  Beta  occ. eigenvalues --   -0.41538  -0.41391  -0.40997  -0.40903  -0.40328
  Beta  occ. eigenvalues --   -0.39611  -0.39006  -0.38618  -0.35762  -0.33962
  Beta  occ. eigenvalues --   -0.33688
  Beta virt. eigenvalues --   -0.03277  -0.00396   0.00917   0.01203   0.01455
  Beta virt. eigenvalues --    0.02140   0.02347   0.02599   0.02833   0.03424
  Beta virt. eigenvalues --    0.04081   0.04251   0.04624   0.04815   0.05084
  Beta virt. eigenvalues --    0.05496   0.05825   0.06302   0.06429   0.06835
  Beta virt. eigenvalues --    0.07148   0.07838   0.08228   0.08427   0.08718
  Beta virt. eigenvalues --    0.08999   0.09495   0.10028   0.10322   0.10396
  Beta virt. eigenvalues --    0.10620   0.11160   0.11794   0.11997   0.12311
  Beta virt. eigenvalues --    0.12414   0.12887   0.13359   0.13474   0.13846
  Beta virt. eigenvalues --    0.14160   0.14207   0.14630   0.14761   0.14864
  Beta virt. eigenvalues --    0.14908   0.15360   0.15855   0.15996   0.16157
  Beta virt. eigenvalues --    0.16281   0.16397   0.16437   0.16654   0.16886
  Beta virt. eigenvalues --    0.17337   0.17469   0.17797   0.18253   0.18348
  Beta virt. eigenvalues --    0.18489   0.18714   0.19213   0.19302   0.19701
  Beta virt. eigenvalues --    0.20028   0.20215   0.20449   0.20535   0.20883
  Beta virt. eigenvalues --    0.21324   0.21555   0.21958   0.22198   0.22411
  Beta virt. eigenvalues --    0.22746   0.23178   0.23371   0.23815   0.24167
  Beta virt. eigenvalues --    0.24671   0.24712   0.25073   0.25180   0.25461
  Beta virt. eigenvalues --    0.25679   0.26310   0.26693   0.27165   0.27224
  Beta virt. eigenvalues --    0.27873   0.27930   0.28169   0.28462   0.28751
  Beta virt. eigenvalues --    0.29230   0.29424   0.29843   0.30028   0.30479
  Beta virt. eigenvalues --    0.30996   0.31177   0.31271   0.31559   0.32095
  Beta virt. eigenvalues --    0.32380   0.32746   0.33108   0.33174   0.33555
  Beta virt. eigenvalues --    0.33839   0.34301   0.34523   0.34820   0.35386
  Beta virt. eigenvalues --    0.35524   0.35661   0.36435   0.36809   0.37031
  Beta virt. eigenvalues --    0.37413   0.37674   0.37862   0.38002   0.38457
  Beta virt. eigenvalues --    0.39105   0.39682   0.40046   0.40468   0.40713
  Beta virt. eigenvalues --    0.40962   0.41749   0.42384   0.42750   0.42932
  Beta virt. eigenvalues --    0.43949   0.44362   0.44423   0.44872   0.45579
  Beta virt. eigenvalues --    0.46726   0.46895   0.47694   0.48004   0.48778
  Beta virt. eigenvalues --    0.49222   0.49535   0.50170   0.50891   0.51255
  Beta virt. eigenvalues --    0.51731   0.52136   0.52409   0.54102   0.54790
  Beta virt. eigenvalues --    0.55070   0.55713   0.56210   0.56530   0.58005
  Beta virt. eigenvalues --    0.58461   0.58674   0.59156   0.59977   0.60703
  Beta virt. eigenvalues --    0.61096   0.62091   0.62184   0.62988   0.63124
  Beta virt. eigenvalues --    0.64293   0.64544   0.64812   0.66178   0.66534
  Beta virt. eigenvalues --    0.66908   0.67558   0.68224   0.68569   0.69995
  Beta virt. eigenvalues --    0.70576   0.71196   0.71411   0.72655   0.72881
  Beta virt. eigenvalues --    0.73299   0.74708   0.74721   0.75390   0.75698
  Beta virt. eigenvalues --    0.75972   0.76152   0.76794   0.77314   0.77736
  Beta virt. eigenvalues --    0.78382   0.78994   0.79223   0.79922   0.80687
  Beta virt. eigenvalues --    0.81415   0.81816   0.82499   0.82607   0.83227
  Beta virt. eigenvalues --    0.83478   0.84108   0.84533   0.85432   0.85799
  Beta virt. eigenvalues --    0.86900   0.87633   0.88185   0.88451   0.88973
  Beta virt. eigenvalues --    0.90628   0.91361   0.92994   0.96487   0.96807
  Beta virt. eigenvalues --    0.98318   0.99162   0.99376   1.01672   1.02979
  Beta virt. eigenvalues --    1.03482   1.04418   1.04966   1.06468   1.07624
  Beta virt. eigenvalues --    1.08440   1.09186   1.11408   1.11700   1.12521
  Beta virt. eigenvalues --    1.13141   1.14633   1.14787   1.15345   1.17131
  Beta virt. eigenvalues --    1.17790   1.18361   1.19956   1.20602   1.21119
  Beta virt. eigenvalues --    1.21840   1.22639   1.23588   1.24532   1.25241
  Beta virt. eigenvalues --    1.26250   1.26589   1.26976   1.27917   1.30747
  Beta virt. eigenvalues --    1.31098   1.31823   1.32714   1.33404   1.35089
  Beta virt. eigenvalues --    1.35655   1.36021   1.36757   1.37360   1.38781
  Beta virt. eigenvalues --    1.40467   1.40947   1.42326   1.42872   1.45295
  Beta virt. eigenvalues --    1.46096   1.46407   1.48973   1.50425   1.51404
  Beta virt. eigenvalues --    1.53935   1.54568   1.54797   1.55780   1.55916
  Beta virt. eigenvalues --    1.56181   1.57568   1.57981   1.58576   1.59349
  Beta virt. eigenvalues --    1.59893   1.60881   1.61920   1.62870   1.63711
  Beta virt. eigenvalues --    1.65178   1.65830   1.66340   1.66750   1.67226
  Beta virt. eigenvalues --    1.68095   1.68351   1.68646   1.69464   1.70516
  Beta virt. eigenvalues --    1.70744   1.71391   1.71764   1.73374   1.73643
  Beta virt. eigenvalues --    1.73918   1.75476   1.75657   1.76533   1.77150
  Beta virt. eigenvalues --    1.77946   1.78542   1.78992   1.79738   1.80293
  Beta virt. eigenvalues --    1.80680   1.81452   1.82201   1.82707   1.84167
  Beta virt. eigenvalues --    1.84667   1.86188   1.86348   1.86979   1.88043
  Beta virt. eigenvalues --    1.88986   1.89328   1.90605   1.91035   1.91722
  Beta virt. eigenvalues --    1.92067   1.93236   1.93654   1.95018   1.97898
  Beta virt. eigenvalues --    1.98800   2.00568   2.01628   2.02347   2.03156
  Beta virt. eigenvalues --    2.05284   2.06150   2.06698   2.08169   2.08957
  Beta virt. eigenvalues --    2.10320   2.11491   2.11912   2.12869   2.14165
  Beta virt. eigenvalues --    2.15025   2.15543   2.16740   2.17067   2.17893
  Beta virt. eigenvalues --    2.19073   2.20903   2.22164   2.22856   2.24392
  Beta virt. eigenvalues --    2.25187   2.26377   2.27185   2.27727   2.28284
  Beta virt. eigenvalues --    2.28859   2.31060   2.31583   2.32779   2.33632
  Beta virt. eigenvalues --    2.35519   2.35972   2.36600   2.39588   2.43045
  Beta virt. eigenvalues --    2.43728   2.44977   2.45038   2.46763   2.49379
  Beta virt. eigenvalues --    2.49718   2.50732   2.53491   2.53764   2.54739
  Beta virt. eigenvalues --    2.59203   2.59433   2.60250   2.60910   2.62090
  Beta virt. eigenvalues --    2.62520   2.63939   2.64170   2.64649   2.65148
  Beta virt. eigenvalues --    2.65323   2.65683   2.66528   2.67709   2.68465
  Beta virt. eigenvalues --    2.69067   2.69830   2.71091   2.72901   2.73684
  Beta virt. eigenvalues --    2.74220   2.74551   2.75543   2.76791   2.77476
  Beta virt. eigenvalues --    2.77786   2.79430   2.80087   2.81026   2.81293
  Beta virt. eigenvalues --    2.81968   2.83248   2.84502   2.85326   2.87135
  Beta virt. eigenvalues --    2.88242   2.88629   2.90251   2.90556   2.91572
  Beta virt. eigenvalues --    2.94907   2.95733   2.97629   2.99093   2.99562
  Beta virt. eigenvalues --    3.01225   3.03164   3.03826   3.06184   3.06502
  Beta virt. eigenvalues --    3.08695   3.09254   3.11072   3.13138   3.14459
  Beta virt. eigenvalues --    3.15612   3.15875   3.16378   3.17908   3.19169
  Beta virt. eigenvalues --    3.19619   3.20116   3.21327   3.22013   3.23508
  Beta virt. eigenvalues --    3.26207   3.26758   3.28894   3.29362   3.30652
  Beta virt. eigenvalues --    3.32389   3.33147   3.33646   3.35050   3.37058
  Beta virt. eigenvalues --    3.37615   3.42397   3.42666   3.42940   3.45084
  Beta virt. eigenvalues --    3.46920   3.48202   3.51414   3.52391   3.61097
  Beta virt. eigenvalues --    3.63527   3.73558   3.75888   3.76428   3.76998
  Beta virt. eigenvalues --    3.85437   3.86388   3.88328   3.88998   3.94680
  Beta virt. eigenvalues --    3.94898   3.95242   3.96030   3.98651   3.98836
  Beta virt. eigenvalues --    3.99412   3.99986   4.00652   4.02417   4.02471
  Beta virt. eigenvalues --    4.03006   4.06766   4.08833   4.09185   4.11973
  Beta virt. eigenvalues --    4.13419   4.13673   4.15196   4.15921   4.22466
  Beta virt. eigenvalues --    4.23456   4.25460   4.26744   4.27443   4.34248
  Beta virt. eigenvalues --    4.41876   4.46009   4.47360   4.48032   4.53009
  Beta virt. eigenvalues --    4.54966   4.89538   4.93560   4.99338   5.01261
  Beta virt. eigenvalues --    5.18773   5.20579   5.22565   5.27677   5.29946
  Beta virt. eigenvalues --    5.31114   5.46781   5.48305   5.62602   5.63139
  Beta virt. eigenvalues --    5.65431   5.67617   5.85879   5.86795   5.87918
  Beta virt. eigenvalues --    5.89344   6.13562   6.15018   7.67475   7.70508
  Beta virt. eigenvalues --    7.72529   7.86870   7.93959  10.17764  10.20803
  Beta virt. eigenvalues --   10.29534  10.36493  24.21535  24.23253  24.26007
  Beta virt. eigenvalues --   24.28029  24.29136  24.29530  24.42036  24.42502
  Beta virt. eigenvalues --   24.43193  24.43493  26.49189  26.68674  26.94367
  Beta virt. eigenvalues --   33.05630  36.12146  36.16099  43.78194  43.82778
  Beta virt. eigenvalues --   43.89986  50.49663  50.50972  50.52462  50.54429
  Beta virt. eigenvalues --   50.63815  50.64093 185.56398 217.26818 982.34665
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   18.041038  -3.093500  -0.223817   0.035600   0.073126  -0.095407
     2  C   -3.093500   8.966601  -0.212277  -0.045387  -0.092672   0.081845
     3  C   -0.223817  -0.212277   6.046421   0.404848   0.423934   0.382907
     4  H    0.035600  -0.045387   0.404848   0.569542  -0.015102  -0.048344
     5  H    0.073126  -0.092672   0.423934  -0.015102   0.528833  -0.035462
     6  H   -0.095407   0.081845   0.382907  -0.048344  -0.035462   0.533739
     7  C    0.507189  -0.490386  -0.307648   0.001310  -0.009194  -0.017386
     8  H   -0.166177   0.017278   0.041027  -0.004232   0.002220  -0.003388
     9  H    0.033180   0.057929  -0.012068  -0.001767   0.003776   0.005946
    10  H    0.013020  -0.081266  -0.002480   0.000773  -0.004333   0.004037
    11  C   -6.165004   0.107717   0.400499   0.001948  -0.016769   0.009015
    12  O    0.105553   0.024544  -0.007912   0.000734   0.000130   0.000550
    13  N   -1.658996  -0.128961   0.090078  -0.009385  -0.012650   0.009323
    14  H   -0.134709  -0.006073   0.021880   0.000124  -0.000056   0.001183
    15  H    0.050896   0.054352  -0.031393   0.001625   0.000084  -0.000005
    16  Cu   0.225261  -0.169465  -0.098352  -0.005555  -0.006080  -0.001636
    17  H   -0.000548   0.000043  -0.000003  -0.000001   0.000000   0.000000
    18  H   -0.000937   0.000077  -0.000004  -0.000004   0.000000   0.000002
    19  H    0.002181  -0.000089  -0.000030   0.000000  -0.000001  -0.000003
    20  C    0.008182   0.000088   0.000000   0.000000   0.000001  -0.000007
    21  C   -0.050095  -0.000066   0.000245   0.000086  -0.000006   0.000025
    22  H    0.002782   0.000252   0.000016   0.000002   0.000000   0.000001
    23  C   -0.002119   0.000209  -0.000008  -0.000011  -0.000001   0.000007
    24  H    0.000328  -0.000170  -0.000007  -0.000004   0.000000   0.000001
    25  O   -0.002653  -0.000226  -0.000019  -0.000004  -0.000001   0.000001
    26  C   -0.275535  -0.022577  -0.003520  -0.000954  -0.000217   0.000458
    27  H   -0.000103   0.000005   0.000000   0.000000   0.000000   0.000000
    28  N   -0.292625  -0.005806   0.001601   0.000274  -0.000113   0.000431
    29  C    0.080870   0.000699   0.002968   0.000868   0.000101  -0.000167
    30  O   -0.044096  -0.002391  -0.000194   0.000080  -0.000023   0.000005
    31  H   -0.001700   0.000017   0.000010   0.000007  -0.000002   0.000002
    32  H   -0.000268   0.000018   0.000001   0.000000   0.000000   0.000000
    33  O   -0.009074  -0.000972   0.000275   0.000031   0.000001   0.000018
    34  O    0.168542  -0.019231  -0.003658  -0.000156  -0.000031   0.000022
    35  Cl  -0.324268  -0.073662   0.024680   0.000195  -0.000218   0.002327
    36  H    0.012933  -0.001886  -0.000748   0.000029   0.000000   0.000047
    37  H    0.001643  -0.000163   0.000091   0.000000   0.000003   0.000002
    38  H   -0.005805   0.003801  -0.000760   0.000126  -0.000019  -0.000055
    39  H   -0.031583   0.002561  -0.000001   0.000032  -0.000040   0.000003
    40  H   -0.140398   0.599829  -0.076861  -0.010909  -0.013177   0.010886
    41  H    0.414649   0.098814  -0.139062  -0.029332   0.000378   0.004956
    42  O    0.087468   0.024248   0.054984   0.003457   0.003119  -0.016146
    43  H   -0.121856   0.007489  -0.006577   0.000246  -0.000635  -0.000329
    44  H    0.018945  -0.003321   0.000003   0.000149  -0.000004  -0.000026
    45  H   -0.002229   0.004612   0.001161   0.000070   0.000016   0.000091
    46  H   -0.057111  -0.002409   0.000057  -0.000019   0.000006   0.000007
               7          8          9         10         11         12
     1  C    0.507189  -0.166177   0.033180   0.013020  -6.165004   0.105553
     2  C   -0.490386   0.017278   0.057929  -0.081266   0.107717   0.024544
     3  C   -0.307648   0.041027  -0.012068  -0.002480   0.400499  -0.007912
     4  H    0.001310  -0.004232  -0.001767   0.000773   0.001948   0.000734
     5  H   -0.009194   0.002220   0.003776  -0.004333  -0.016769   0.000130
     6  H   -0.017386  -0.003388   0.005946   0.004037   0.009015   0.000550
     7  C    6.075429   0.342193   0.387017   0.412922  -0.273005  -0.007281
     8  H    0.342193   0.596564  -0.046122  -0.029573   0.098929  -0.001630
     9  H    0.387017  -0.046122   0.507842  -0.019713  -0.083278   0.004439
    10  H    0.412922  -0.029573  -0.019713   0.512537  -0.001965  -0.000707
    11  C   -0.273005   0.098929  -0.083278  -0.001965  10.612696   0.266872
    12  O   -0.007281  -0.001630   0.004439  -0.000707   0.266872   7.928514
    13  N   -0.036324   0.047639  -0.026860   0.005591   1.238218  -0.016039
    14  H   -0.003052   0.006681  -0.001154   0.000169   0.050539   0.003758
    15  H    0.018368  -0.011727   0.000682  -0.000844  -0.039123  -0.008664
    16  Cu   0.117432  -0.005752   0.004580   0.004922  -1.295214   0.123414
    17  H   -0.000018   0.000001   0.000003   0.000000   0.000182   0.000038
    18  H   -0.000020   0.000005   0.000001  -0.000001   0.000729   0.000056
    19  H    0.000023  -0.000021   0.000000   0.000002  -0.001858  -0.000582
    20  C    0.000035  -0.000043   0.000023   0.000002   0.000173   0.000112
    21  C    0.000568   0.000441  -0.000108   0.000050   0.005935   0.003254
    22  H   -0.000197   0.000067   0.000017  -0.000007  -0.002698   0.000316
    23  C   -0.000066   0.000106  -0.000033  -0.000003  -0.005924  -0.000030
    24  H   -0.000093  -0.000006  -0.000003  -0.000008   0.000969  -0.000037
    25  O    0.000006  -0.000007  -0.000004   0.000001   0.000167  -0.000004
    26  C   -0.000851  -0.001783   0.000103  -0.000362   0.155588  -0.047547
    27  H    0.000001   0.000000   0.000000   0.000000   0.000085   0.000025
    28  N    0.003097   0.001328  -0.000841   0.000333   0.098611   0.001096
    29  C    0.002136   0.000433  -0.000008   0.000468  -0.123709   0.015072
    30  O    0.001380  -0.000246  -0.000029   0.000134   0.004978   0.002212
    31  H   -0.000064   0.000005  -0.000005   0.000007  -0.000494   0.000015
    32  H    0.000008   0.000008  -0.000002   0.000001   0.000050   0.000038
    33  O   -0.000070   0.000041   0.000030  -0.000003   0.012810   0.005610
    34  O    0.006328  -0.000790   0.001021   0.000232  -0.065649  -0.034275
    35  Cl  -0.016840   0.002556   0.000146  -0.000581   0.439369   0.028343
    36  H   -0.000019  -0.000259   0.000114   0.000078  -0.009599   0.002930
    37  H    0.000025   0.000012   0.000003   0.000001   0.000588   0.000546
    38  H   -0.000380  -0.000088  -0.000014  -0.000012   0.002297  -0.001043
    39  H    0.000270  -0.000542  -0.000299   0.000251   0.008454   0.000458
    40  H   -0.069437  -0.013392   0.007638  -0.000354  -0.045740   0.000005
    41  H    0.007311   0.000922   0.001017  -0.004743  -0.158327  -0.017332
    42  O   -0.025928   0.001088   0.005387   0.000020   0.163440  -0.082229
    43  H    0.006631   0.001186  -0.005312   0.000548   0.116516  -0.005785
    44  H    0.000747  -0.000316  -0.000005   0.000016  -0.010520  -0.002686
    45  H   -0.002513   0.000443   0.000061  -0.000106  -0.003219   0.012999
    46  H    0.001948  -0.000026  -0.000276   0.000112   0.045782  -0.010135
              13         14         15         16         17         18
     1  C   -1.658996  -0.134709   0.050896   0.225261  -0.000548  -0.000937
     2  C   -0.128961  -0.006073   0.054352  -0.169465   0.000043   0.000077
     3  C    0.090078   0.021880  -0.031393  -0.098352  -0.000003  -0.000004
     4  H   -0.009385   0.000124   0.001625  -0.005555  -0.000001  -0.000004
     5  H   -0.012650  -0.000056   0.000084  -0.006080   0.000000   0.000000
     6  H    0.009323   0.001183  -0.000005  -0.001636   0.000000   0.000002
     7  C   -0.036324  -0.003052   0.018368   0.117432  -0.000018  -0.000020
     8  H    0.047639   0.006681  -0.011727  -0.005752   0.000001   0.000005
     9  H   -0.026860  -0.001154   0.000682   0.004580   0.000003   0.000001
    10  H    0.005591   0.000169  -0.000844   0.004922   0.000000  -0.000001
    11  C    1.238218   0.050539  -0.039123  -1.295214   0.000182   0.000729
    12  O   -0.016039   0.003758  -0.008664   0.123414   0.000038   0.000056
    13  N    7.433274   0.327751   0.319509  -0.490298   0.000501  -0.000328
    14  H    0.327751   0.364106  -0.035309   0.026932   0.000042  -0.000005
    15  H    0.319509  -0.035309   0.402588  -0.054625  -0.000004  -0.000068
    16  Cu  -0.490298   0.026932  -0.054625  35.513258  -0.025304  -0.016165
    17  H    0.000501   0.000042  -0.000004  -0.025304   0.514390  -0.005210
    18  H   -0.000328  -0.000005  -0.000068  -0.016165  -0.005210   0.557320
    19  H    0.001741  -0.000162   0.000219   0.057679   0.011183  -0.047569
    20  C    0.002185  -0.001033   0.000289   0.208201  -0.062163   0.363397
    21  C   -0.020640   0.008708  -0.006339  -0.954374   0.694869  -0.012135
    22  H    0.000098   0.000089  -0.000330   0.030863   0.009898  -0.001499
    23  C    0.000833   0.001211  -0.000314  -0.041161  -0.103089   0.017856
    24  H   -0.000159  -0.000284   0.000331   0.031554  -0.018170  -0.004158
    25  O    0.000013  -0.000446   0.000308  -0.030767  -0.006155   0.001637
    26  C   -0.096632  -0.032980   0.006464   2.290706  -0.406225  -0.005395
    27  H   -0.000115   0.000009  -0.000017  -0.003380  -0.015192  -0.012947
    28  N   -0.086525   0.021142  -0.018405  -2.149776   0.057801   0.013147
    29  C   -0.059918   0.037493  -0.003272  -2.553395   0.127333  -0.001404
    30  O   -0.037330   0.000649  -0.004186  -0.026654   0.000289   0.001213
    31  H   -0.000856   0.000642  -0.000027  -0.037949   0.002432  -0.000247
    32  H    0.000198   0.000070  -0.000002  -0.004662   0.000569   0.001262
    33  O   -0.002887   0.000521  -0.000605  -0.125727  -0.002305   0.007636
    34  O   -0.084477  -0.010859   0.009020   0.214418  -0.000370  -0.000232
    35  Cl   0.006586   0.054493  -0.007802  -1.686764   0.003723   0.002113
    36  H    0.014890   0.000850  -0.002781  -0.010877   0.000024  -0.000059
    37  H   -0.000411   0.000186  -0.000153  -0.019248   0.000099  -0.000551
    38  H    0.003645  -0.001576   0.001029   0.045857   0.000243   0.000246
    39  H    0.005287   0.000529  -0.002855  -0.019499   0.000168   0.000049
    40  H   -0.045479  -0.005506   0.005888   0.039644   0.000003   0.000004
    41  H   -0.028931  -0.023572   0.006531   0.098539   0.000113   0.000196
    42  O   -0.016015   0.000089  -0.001047  -0.049949   0.000003  -0.000012
    43  H    0.012905   0.000226   0.000089  -0.010251   0.000008  -0.000013
    44  H    0.000934  -0.000656   0.001905   0.042262  -0.023116  -0.013996
    45  H    0.000600   0.002457  -0.000989   0.074482   0.000765   0.000431
    46  H   -0.010782   0.001118   0.001485  -0.221645   0.004013   0.002060
              19         20         21         22         23         24
     1  C    0.002181   0.008182  -0.050095   0.002782  -0.002119   0.000328
     2  C   -0.000089   0.000088  -0.000066   0.000252   0.000209  -0.000170
     3  C   -0.000030   0.000000   0.000245   0.000016  -0.000008  -0.000007
     4  H    0.000000   0.000000   0.000086   0.000002  -0.000011  -0.000004
     5  H   -0.000001   0.000001  -0.000006   0.000000  -0.000001   0.000000
     6  H   -0.000003  -0.000007   0.000025   0.000001   0.000007   0.000001
     7  C    0.000023   0.000035   0.000568  -0.000197  -0.000066  -0.000093
     8  H   -0.000021  -0.000043   0.000441   0.000067   0.000106  -0.000006
     9  H    0.000000   0.000023  -0.000108   0.000017  -0.000033  -0.000003
    10  H    0.000002   0.000002   0.000050  -0.000007  -0.000003  -0.000008
    11  C   -0.001858   0.000173   0.005935  -0.002698  -0.005924   0.000969
    12  O   -0.000582   0.000112   0.003254   0.000316  -0.000030  -0.000037
    13  N    0.001741   0.002185  -0.020640   0.000098   0.000833  -0.000159
    14  H   -0.000162  -0.001033   0.008708   0.000089   0.001211  -0.000284
    15  H    0.000219   0.000289  -0.006339  -0.000330  -0.000314   0.000331
    16  Cu   0.057679   0.208201  -0.954374   0.030863  -0.041161   0.031554
    17  H    0.011183  -0.062163   0.694869   0.009898  -0.103089  -0.018170
    18  H   -0.047569   0.363397  -0.012135  -0.001499   0.017856  -0.004158
    19  H    0.554355   0.380332   0.091111   0.004560  -0.050610  -0.001850
    20  C    0.380332   6.750674  -1.800669  -0.047235  -0.476907   0.036266
    21  C    0.091111  -1.800669  11.983623   0.181265  -0.079773  -0.151602
    22  H    0.004560  -0.047235   0.181265   0.562647   0.373688  -0.057091
    23  C   -0.050610  -0.476907  -0.079773   0.373688   6.345137   0.370821
    24  H   -0.001850   0.036266  -0.151602  -0.057091   0.370821   0.578241
    25  O   -0.000428   0.030411   0.007069  -0.001649  -0.049657   0.007533
    26  C   -0.087595   1.519910  -6.828342  -0.208983  -0.495532   0.301702
    27  H   -0.038944   0.429476  -0.106034   0.003386  -0.000664   0.002574
    28  N    0.005472  -0.059234   0.817286   0.011665   0.005075  -0.074057
    29  C   -0.026499  -0.498421   1.790467   0.011008   0.396777  -0.172905
    30  O   -0.001526   0.011211   0.029081  -0.000042  -0.016029  -0.001829
    31  H   -0.000406  -0.015776   0.043245   0.001482   0.025086  -0.006776
    32  H    0.008081  -0.029263  -0.000918  -0.024062   0.422010  -0.022135
    33  O   -0.008045  -0.010580  -0.013670   0.000866   0.014333  -0.000521
    34  O    0.001339   0.003619  -0.051218  -0.003571   0.001345   0.003268
    35  Cl  -0.007226   0.014676   0.002451   0.000075  -0.010505  -0.003363
    36  H    0.000394  -0.001851   0.004908   0.000094   0.001345   0.000398
    37  H   -0.004068   0.002493   0.009507   0.000354   0.000190  -0.000018
    38  H    0.002413  -0.004668   0.005671   0.000264  -0.001975  -0.000178
    39  H    0.000034  -0.001163   0.006150  -0.000443  -0.001037  -0.002338
    40  H   -0.000002  -0.000005  -0.000187  -0.000001  -0.000103   0.000019
    41  H    0.000212   0.000242  -0.007150  -0.000046   0.000650   0.000198
    42  O    0.000053   0.000029  -0.000078  -0.000017  -0.000038  -0.000008
    43  H    0.000060   0.000082  -0.000167  -0.000059  -0.000167   0.000003
    44  H    0.000384  -0.045755   0.044071  -0.000578   0.013707   0.009312
    45  H   -0.010923  -0.052625   0.116692   0.016346   0.057505  -0.001573
    46  H   -0.006572   0.042257  -0.006581  -0.020248  -0.073178  -0.000482
              25         26         27         28         29         30
     1  C   -0.002653  -0.275535  -0.000103  -0.292625   0.080870  -0.044096
     2  C   -0.000226  -0.022577   0.000005  -0.005806   0.000699  -0.002391
     3  C   -0.000019  -0.003520   0.000000   0.001601   0.002968  -0.000194
     4  H   -0.000004  -0.000954   0.000000   0.000274   0.000868   0.000080
     5  H   -0.000001  -0.000217   0.000000  -0.000113   0.000101  -0.000023
     6  H    0.000001   0.000458   0.000000   0.000431  -0.000167   0.000005
     7  C    0.000006  -0.000851   0.000001   0.003097   0.002136   0.001380
     8  H   -0.000007  -0.001783   0.000000   0.001328   0.000433  -0.000246
     9  H   -0.000004   0.000103   0.000000  -0.000841  -0.000008  -0.000029
    10  H    0.000001  -0.000362   0.000000   0.000333   0.000468   0.000134
    11  C    0.000167   0.155588   0.000085   0.098611  -0.123709   0.004978
    12  O   -0.000004  -0.047547   0.000025   0.001096   0.015072   0.002212
    13  N    0.000013  -0.096632  -0.000115  -0.086525  -0.059918  -0.037330
    14  H   -0.000446  -0.032980   0.000009   0.021142   0.037493   0.000649
    15  H    0.000308   0.006464  -0.000017  -0.018405  -0.003272  -0.004186
    16  Cu  -0.030767   2.290706  -0.003380  -2.149776  -2.553395  -0.026654
    17  H   -0.006155  -0.406225  -0.015192   0.057801   0.127333   0.000289
    18  H    0.001637  -0.005395  -0.012947   0.013147  -0.001404   0.001213
    19  H   -0.000428  -0.087595  -0.038944   0.005472  -0.026499  -0.001526
    20  C    0.030411   1.519910   0.429476  -0.059234  -0.498421   0.011211
    21  C    0.007069  -6.828342  -0.106034   0.817286   1.790467   0.029081
    22  H   -0.001649  -0.208983   0.003386   0.011665   0.011008  -0.000042
    23  C   -0.049657  -0.495532  -0.000664   0.005075   0.396777  -0.016029
    24  H    0.007533   0.301702   0.002574  -0.074057  -0.172905  -0.001829
    25  O    7.788893   0.337375   0.000938  -0.022702  -0.037401  -0.085560
    26  C    0.337375  24.610773   0.075443  -4.254704  -9.325098   0.030034
    27  H    0.000938   0.075443   0.522397  -0.007839  -0.015768   0.000470
    28  N   -0.022702  -4.254704  -0.007839   9.389247   2.400477   0.133155
    29  C   -0.037401  -9.325098  -0.015768   2.400477  12.478617   0.335971
    30  O   -0.085560   0.030034   0.000470   0.133155   0.335971   7.978748
    31  H    0.238142  -0.242903  -0.000178   0.023298   0.208699  -0.010481
    32  H   -0.000475  -0.123357  -0.007084   0.034398   0.048300  -0.000523
    33  O    0.000080  -0.116900   0.000454   0.173979   0.061849   0.001608
    34  O    0.000433   0.133425  -0.000214  -0.209014  -0.045001  -0.049967
    35  Cl  -0.004279  -0.602572   0.000278   0.548674   0.635754   0.025849
    36  H    0.000118  -0.010915  -0.000017   0.007389   0.002651   0.000813
    37  H   -0.000040  -0.016974   0.000731   0.002466   0.005165   0.000022
    38  H    0.000180   0.017774  -0.000055  -0.027169  -0.025121  -0.000083
    39  H    0.000190  -0.003052  -0.000020   0.027377   0.006548   0.006360
    40  H    0.000032   0.002621   0.000000   0.000992  -0.001891   0.000479
    41  H    0.000345   0.032743  -0.000034  -0.024162  -0.027074  -0.003777
    42  O    0.000001  -0.003465   0.000000  -0.000398   0.000748   0.000093
    43  H    0.000000  -0.000416   0.000000   0.000044  -0.000707  -0.000014
    44  H   -0.010356   0.387887  -0.000254  -0.104207  -0.041649  -0.014048
    45  H   -0.000154  -0.135714  -0.001316   0.183093   0.008554   0.002705
    46  H    0.002121   0.189474   0.000236   0.327147   0.024604   0.004115
              31         32         33         34         35         36
     1  C   -0.001700  -0.000268  -0.009074   0.168542  -0.324268   0.012933
     2  C    0.000017   0.000018  -0.000972  -0.019231  -0.073662  -0.001886
     3  C    0.000010   0.000001   0.000275  -0.003658   0.024680  -0.000748
     4  H    0.000007   0.000000   0.000031  -0.000156   0.000195   0.000029
     5  H   -0.000002   0.000000   0.000001  -0.000031  -0.000218   0.000000
     6  H    0.000002   0.000000   0.000018   0.000022   0.002327   0.000047
     7  C   -0.000064   0.000008  -0.000070   0.006328  -0.016840  -0.000019
     8  H    0.000005   0.000008   0.000041  -0.000790   0.002556  -0.000259
     9  H   -0.000005  -0.000002   0.000030   0.001021   0.000146   0.000114
    10  H    0.000007   0.000001  -0.000003   0.000232  -0.000581   0.000078
    11  C   -0.000494   0.000050   0.012810  -0.065649   0.439369  -0.009599
    12  O    0.000015   0.000038   0.005610  -0.034275   0.028343   0.002930
    13  N   -0.000856   0.000198  -0.002887  -0.084477   0.006586   0.014890
    14  H    0.000642   0.000070   0.000521  -0.010859   0.054493   0.000850
    15  H   -0.000027  -0.000002  -0.000605   0.009020  -0.007802  -0.002781
    16  Cu  -0.037949  -0.004662  -0.125727   0.214418  -1.686764  -0.010877
    17  H    0.002432   0.000569  -0.002305  -0.000370   0.003723   0.000024
    18  H   -0.000247   0.001262   0.007636  -0.000232   0.002113  -0.000059
    19  H   -0.000406   0.008081  -0.008045   0.001339  -0.007226   0.000394
    20  C   -0.015776  -0.029263  -0.010580   0.003619   0.014676  -0.001851
    21  C    0.043245  -0.000918  -0.013670  -0.051218   0.002451   0.004908
    22  H    0.001482  -0.024062   0.000866  -0.003571   0.000075   0.000094
    23  C    0.025086   0.422010   0.014333   0.001345  -0.010505   0.001345
    24  H   -0.006776  -0.022135  -0.000521   0.003268  -0.003363   0.000398
    25  O    0.238142  -0.000475   0.000080   0.000433  -0.004279   0.000118
    26  C   -0.242903  -0.123357  -0.116900   0.133425  -0.602572  -0.010915
    27  H   -0.000178  -0.007084   0.000454  -0.000214   0.000278  -0.000017
    28  N    0.023298   0.034398   0.173979  -0.209014   0.548674   0.007389
    29  C    0.208699   0.048300   0.061849  -0.045001   0.635754   0.002651
    30  O   -0.010481  -0.000523   0.001608  -0.049967   0.025849   0.000813
    31  H    0.403393   0.000851   0.000284  -0.000371   0.004049   0.000144
    32  H    0.000851   0.507271   0.000521  -0.000465   0.000138   0.000149
    33  O    0.000284   0.000521   8.044636  -0.001597   0.065930  -0.000115
    34  O   -0.000371  -0.000465  -0.001597   7.830589  -0.024513   0.304921
    35  Cl   0.004049   0.000138   0.065930  -0.024513  18.697655  -0.000591
    36  H    0.000144   0.000149  -0.000115   0.304921  -0.000591   0.371288
    37  H    0.000017  -0.000065   0.302529  -0.000034   0.003375   0.000027
    38  H   -0.000056   0.000096   0.310269   0.000192   0.003817   0.000009
    39  H    0.000502   0.000262  -0.000086   0.304818  -0.000018  -0.023918
    40  H    0.000004  -0.000003   0.000014   0.001962  -0.004651   0.000092
    41  H   -0.000229  -0.000023  -0.001605   0.007382  -0.020937   0.000091
    42  O    0.000000   0.000001  -0.000145   0.000064  -0.001714   0.000194
    43  H   -0.000007   0.000002   0.000130  -0.000045   0.001075   0.000014
    44  H    0.002394  -0.004110   0.000686   0.005293   0.004744   0.000770
    45  H    0.001573  -0.000683  -0.056956  -0.014996   0.025673  -0.000116
    46  H   -0.001191   0.000074  -0.005422   0.008266   0.023528  -0.004009
              37         38         39         40         41         42
     1  C    0.001643  -0.005805  -0.031583  -0.140398   0.414649   0.087468
     2  C   -0.000163   0.003801   0.002561   0.599829   0.098814   0.024248
     3  C    0.000091  -0.000760  -0.000001  -0.076861  -0.139062   0.054984
     4  H    0.000000   0.000126   0.000032  -0.010909  -0.029332   0.003457
     5  H    0.000003  -0.000019  -0.000040  -0.013177   0.000378   0.003119
     6  H    0.000002  -0.000055   0.000003   0.010886   0.004956  -0.016146
     7  C    0.000025  -0.000380   0.000270  -0.069437   0.007311  -0.025928
     8  H    0.000012  -0.000088  -0.000542  -0.013392   0.000922   0.001088
     9  H    0.000003  -0.000014  -0.000299   0.007638   0.001017   0.005387
    10  H    0.000001  -0.000012   0.000251  -0.000354  -0.004743   0.000020
    11  C    0.000588   0.002297   0.008454  -0.045740  -0.158327   0.163440
    12  O    0.000546  -0.001043   0.000458   0.000005  -0.017332  -0.082229
    13  N   -0.000411   0.003645   0.005287  -0.045479  -0.028931  -0.016015
    14  H    0.000186  -0.001576   0.000529  -0.005506  -0.023572   0.000089
    15  H   -0.000153   0.001029  -0.002855   0.005888   0.006531  -0.001047
    16  Cu  -0.019248   0.045857  -0.019499   0.039644   0.098539  -0.049949
    17  H    0.000099   0.000243   0.000168   0.000003   0.000113   0.000003
    18  H   -0.000551   0.000246   0.000049   0.000004   0.000196  -0.000012
    19  H   -0.004068   0.002413   0.000034  -0.000002   0.000212   0.000053
    20  C    0.002493  -0.004668  -0.001163  -0.000005   0.000242   0.000029
    21  C    0.009507   0.005671   0.006150  -0.000187  -0.007150  -0.000078
    22  H    0.000354   0.000264  -0.000443  -0.000001  -0.000046  -0.000017
    23  C    0.000190  -0.001975  -0.001037  -0.000103   0.000650  -0.000038
    24  H   -0.000018  -0.000178  -0.002338   0.000019   0.000198  -0.000008
    25  O   -0.000040   0.000180   0.000190   0.000032   0.000345   0.000001
    26  C   -0.016974   0.017774  -0.003052   0.002621   0.032743  -0.003465
    27  H    0.000731  -0.000055  -0.000020   0.000000  -0.000034   0.000000
    28  N    0.002466  -0.027169   0.027377   0.000992  -0.024162  -0.000398
    29  C    0.005165  -0.025121   0.006548  -0.001891  -0.027074   0.000748
    30  O    0.000022  -0.000083   0.006360   0.000479  -0.003777   0.000093
    31  H    0.000017  -0.000056   0.000502   0.000004  -0.000229   0.000000
    32  H   -0.000065   0.000096   0.000262  -0.000003  -0.000023   0.000001
    33  O    0.302529   0.310269  -0.000086   0.000014  -0.001605  -0.000145
    34  O   -0.000034   0.000192   0.304818   0.001962   0.007382   0.000064
    35  Cl   0.003375   0.003817  -0.000018  -0.004651  -0.020937  -0.001714
    36  H    0.000027   0.000009  -0.023918   0.000092   0.000091   0.000194
    37  H    0.390039  -0.024744  -0.000019  -0.000013  -0.000444   0.000011
    38  H   -0.024744   0.396323   0.000114   0.000158   0.001266   0.000080
    39  H   -0.000019   0.000114   0.365636  -0.000120  -0.000932   0.000131
    40  H   -0.000013   0.000158  -0.000120   0.544833   0.005899   0.000228
    41  H   -0.000444   0.001266  -0.000932   0.005899   0.549032  -0.021294
    42  O    0.000011   0.000080   0.000131   0.000228  -0.021294   7.816342
    43  H    0.000042   0.000102   0.000081  -0.001387   0.003012   0.236031
    44  H    0.000648  -0.001446  -0.000043   0.000088  -0.004124   0.000035
    45  H    0.018582   0.013086   0.000422  -0.000049  -0.001585  -0.000675
    46  H   -0.002388  -0.001692   0.002643   0.000019  -0.000308   0.000078
              43         44         45         46
     1  C   -0.121856   0.018945  -0.002229  -0.057111
     2  C    0.007489  -0.003321   0.004612  -0.002409
     3  C   -0.006577   0.000003   0.001161   0.000057
     4  H    0.000246   0.000149   0.000070  -0.000019
     5  H   -0.000635  -0.000004   0.000016   0.000006
     6  H   -0.000329  -0.000026   0.000091   0.000007
     7  C    0.006631   0.000747  -0.002513   0.001948
     8  H    0.001186  -0.000316   0.000443  -0.000026
     9  H   -0.005312  -0.000005   0.000061  -0.000276
    10  H    0.000548   0.000016  -0.000106   0.000112
    11  C    0.116516  -0.010520  -0.003219   0.045782
    12  O   -0.005785  -0.002686   0.012999  -0.010135
    13  N    0.012905   0.000934   0.000600  -0.010782
    14  H    0.000226  -0.000656   0.002457   0.001118
    15  H    0.000089   0.001905  -0.000989   0.001485
    16  Cu  -0.010251   0.042262   0.074482  -0.221645
    17  H    0.000008  -0.023116   0.000765   0.004013
    18  H   -0.000013  -0.013996   0.000431   0.002060
    19  H    0.000060   0.000384  -0.010923  -0.006572
    20  C    0.000082  -0.045755  -0.052625   0.042257
    21  C   -0.000167   0.044071   0.116692  -0.006581
    22  H   -0.000059  -0.000578   0.016346  -0.020248
    23  C   -0.000167   0.013707   0.057505  -0.073178
    24  H    0.000003   0.009312  -0.001573  -0.000482
    25  O    0.000000  -0.010356  -0.000154   0.002121
    26  C   -0.000416   0.387887  -0.135714   0.189474
    27  H    0.000000  -0.000254  -0.001316   0.000236
    28  N    0.000044  -0.104207   0.183093   0.327147
    29  C   -0.000707  -0.041649   0.008554   0.024604
    30  O   -0.000014  -0.014048   0.002705   0.004115
    31  H   -0.000007   0.002394   0.001573  -0.001191
    32  H    0.000002  -0.004110  -0.000683   0.000074
    33  O    0.000130   0.000686  -0.056956  -0.005422
    34  O   -0.000045   0.005293  -0.014996   0.008266
    35  Cl   0.001075   0.004744   0.025673   0.023528
    36  H    0.000014   0.000770  -0.000116  -0.004009
    37  H    0.000042   0.000648   0.018582  -0.002388
    38  H    0.000102  -0.001446   0.013086  -0.001692
    39  H    0.000081  -0.000043   0.000422   0.002643
    40  H   -0.001387   0.000088  -0.000049   0.000019
    41  H    0.003012  -0.004124  -0.001585  -0.000308
    42  O    0.236031   0.000035  -0.000675   0.000078
    43  H    0.397160  -0.000002  -0.001254   0.000808
    44  H   -0.000002   0.476116   0.004692  -0.016094
    45  H   -0.001254   0.004692   0.413965  -0.079848
    46  H    0.000808  -0.016094  -0.079848   0.487558
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.076970  -0.067927   0.035492   0.002378  -0.001938   0.001019
     2  C   -0.067927   0.077465  -0.016380  -0.001506   0.002384  -0.000777
     3  C    0.035492  -0.016380  -0.004399  -0.000104  -0.000757   0.000058
     4  H    0.002378  -0.001506  -0.000104  -0.000098  -0.000093   0.000036
     5  H   -0.001938   0.002384  -0.000757  -0.000093   0.000424  -0.000032
     6  H    0.001019  -0.000777   0.000058   0.000036  -0.000032  -0.000006
     7  C   -0.021459   0.002857   0.006793   0.000236  -0.000095   0.000081
     8  H    0.005464  -0.002716  -0.000629  -0.000004  -0.000028   0.000000
     9  H    0.000521  -0.000814   0.000340   0.000029  -0.000012   0.000018
    10  H   -0.000040   0.000297  -0.000242  -0.000026  -0.000033  -0.000010
    11  C    0.135654   0.004104  -0.021148  -0.001083   0.000283  -0.000399
    12  O   -0.003070  -0.003742   0.000762   0.000069  -0.000014   0.000026
    13  N    0.017057  -0.000427  -0.002758  -0.000320  -0.000097  -0.000044
    14  H    0.012259  -0.007482   0.000356   0.000091  -0.000084   0.000037
    15  H   -0.005006   0.001363   0.000174  -0.000014   0.000004  -0.000012
    16  Cu  -0.048697   0.024637  -0.000752  -0.000182   0.000058  -0.000048
    17  H   -0.000002  -0.000017   0.000001   0.000000   0.000000   0.000000
    18  H   -0.000018  -0.000006   0.000001   0.000000   0.000000   0.000000
    19  H   -0.000073   0.000011   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000591  -0.000018   0.000004   0.000001   0.000000   0.000000
    21  C    0.003535  -0.000059  -0.000031  -0.000003   0.000000  -0.000001
    22  H   -0.000133  -0.000006   0.000000   0.000000   0.000000   0.000000
    23  C    0.000056   0.000055  -0.000004  -0.000001   0.000000   0.000000
    24  H   -0.000068   0.000025  -0.000001   0.000000   0.000000   0.000000
    25  O   -0.000175  -0.000002   0.000001   0.000000   0.000000   0.000000
    26  C   -0.020973   0.002804   0.000070  -0.000022   0.000006  -0.000003
    27  H    0.000006  -0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.028962  -0.001597  -0.000159   0.000013  -0.000002   0.000003
    29  C    0.022040  -0.002723  -0.000132   0.000018  -0.000007   0.000003
    30  O   -0.000101  -0.000934   0.000067   0.000010  -0.000003   0.000003
    31  H    0.000167  -0.000031  -0.000001   0.000000   0.000000   0.000000
    32  H    0.000028  -0.000002   0.000000   0.000000   0.000000   0.000000
    33  O    0.000682  -0.000127  -0.000003   0.000002   0.000000   0.000001
    34  O   -0.012776  -0.001330   0.000439   0.000025  -0.000008   0.000013
    35  Cl   0.020613  -0.019427   0.001275   0.000286  -0.000089   0.000114
    36  H    0.000733   0.000170  -0.000001  -0.000002   0.000001  -0.000001
    37  H    0.000130  -0.000050   0.000003   0.000001   0.000000   0.000001
    38  H    0.000044   0.000492  -0.000061  -0.000013   0.000003  -0.000006
    39  H    0.000834  -0.000033   0.000007   0.000001   0.000000   0.000000
    40  H   -0.004209   0.004215   0.000343   0.000080   0.000119  -0.000020
    41  H   -0.024528   0.007930   0.002079   0.000209   0.000167  -0.000079
    42  O   -0.002152  -0.001635   0.000490   0.000030  -0.000001   0.000042
    43  H    0.001619   0.000691  -0.000407  -0.000031   0.000006  -0.000033
    44  H   -0.001202   0.000371  -0.000007  -0.000007   0.000001  -0.000001
    45  H   -0.000949   0.000166  -0.000022  -0.000007   0.000001   0.000001
    46  H    0.003080  -0.000437  -0.000002   0.000006  -0.000002   0.000001
               7          8          9         10         11         12
     1  C   -0.021459   0.005464   0.000521  -0.000040   0.135654  -0.003070
     2  C    0.002857  -0.002716  -0.000814   0.000297   0.004104  -0.003742
     3  C    0.006793  -0.000629   0.000340  -0.000242  -0.021148   0.000762
     4  H    0.000236  -0.000004   0.000029  -0.000026  -0.001083   0.000069
     5  H   -0.000095  -0.000028  -0.000012  -0.000033   0.000283  -0.000014
     6  H    0.000081   0.000000   0.000018  -0.000010  -0.000399   0.000026
     7  C   -0.007934   0.001549  -0.000031   0.000030   0.019471  -0.000556
     8  H    0.001549  -0.000295   0.000086  -0.000085  -0.003556   0.000169
     9  H   -0.000031   0.000086  -0.000059   0.000013   0.000222   0.000023
    10  H    0.000030  -0.000085   0.000013   0.000049  -0.000239   0.000018
    11  C    0.019471  -0.003556   0.000222  -0.000239  -0.146678   0.007597
    12  O   -0.000556   0.000169   0.000023   0.000018   0.007597   0.005735
    13  N    0.005033  -0.001196   0.000127   0.000037  -0.031867  -0.003724
    14  H    0.000607   0.000030   0.000053  -0.000022  -0.004367   0.000747
    15  H   -0.000475   0.000044  -0.000039   0.000082   0.002969  -0.000102
    16  Cu  -0.002883   0.000214  -0.000363   0.000047   0.034732  -0.013995
    17  H    0.000001   0.000001   0.000000   0.000000  -0.000013   0.000024
    18  H    0.000000   0.000000   0.000000   0.000000   0.000022   0.000014
    19  H    0.000000  -0.000001   0.000000   0.000000   0.000037  -0.000011
    20  C   -0.000006   0.000005   0.000000   0.000000   0.000573   0.000088
    21  C    0.000059  -0.000032   0.000001   0.000001  -0.003223  -0.000239
    22  H   -0.000002   0.000003   0.000000   0.000000   0.000105   0.000010
    23  C    0.000002  -0.000007   0.000000   0.000000  -0.000091  -0.000181
    24  H   -0.000002  -0.000001   0.000000   0.000000   0.000048  -0.000022
    25  O   -0.000002   0.000001   0.000000   0.000000   0.000094   0.000001
    26  C   -0.000637   0.000183  -0.000017  -0.000013   0.016047  -0.002825
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000008   0.000001
    28  N    0.000475  -0.000113   0.000004  -0.000004  -0.021457   0.000974
    29  C    0.000575  -0.000141   0.000015   0.000005  -0.015472   0.002229
    30  O   -0.000077   0.000049   0.000003   0.000002   0.000735   0.000261
    31  H    0.000006  -0.000002   0.000000   0.000000  -0.000102   0.000012
    32  H    0.000001  -0.000001   0.000000   0.000000  -0.000028  -0.000001
    33  O    0.000010   0.000000   0.000001   0.000000  -0.000641   0.000191
    34  O   -0.000757   0.000357  -0.000024   0.000041   0.010745   0.003869
    35  Cl   0.000465   0.000249   0.000074  -0.000018  -0.005257   0.010069
    36  H    0.000016  -0.000061   0.000009  -0.000006  -0.000602  -0.000316
    37  H    0.000002   0.000001   0.000000   0.000000  -0.000101   0.000062
    38  H    0.000002  -0.000009  -0.000002   0.000000  -0.000677  -0.000576
    39  H    0.000004  -0.000014   0.000000  -0.000001  -0.000425  -0.000043
    40  H   -0.000932   0.000147  -0.000090   0.000038   0.002127  -0.000082
    41  H   -0.002303   0.000211  -0.000155   0.000084   0.017803  -0.001457
    42  O   -0.000329   0.000051   0.000018   0.000026   0.003752   0.000063
    43  H    0.000279  -0.000062   0.000003   0.000002  -0.002681   0.000194
    44  H   -0.000033  -0.000002   0.000001  -0.000001   0.001069  -0.000319
    45  H   -0.000024   0.000004   0.000004  -0.000004   0.000618  -0.000620
    46  H    0.000078  -0.000012  -0.000004   0.000004  -0.002129   0.000417
              13         14         15         16         17         18
     1  C    0.017057   0.012259  -0.005006  -0.048697  -0.000002  -0.000018
     2  C   -0.000427  -0.007482   0.001363   0.024637  -0.000017  -0.000006
     3  C   -0.002758   0.000356   0.000174  -0.000752   0.000001   0.000001
     4  H   -0.000320   0.000091  -0.000014  -0.000182   0.000000   0.000000
     5  H   -0.000097  -0.000084   0.000004   0.000058   0.000000   0.000000
     6  H   -0.000044   0.000037  -0.000012  -0.000048   0.000000   0.000000
     7  C    0.005033   0.000607  -0.000475  -0.002883   0.000001   0.000000
     8  H   -0.001196   0.000030   0.000044   0.000214   0.000001   0.000000
     9  H    0.000127   0.000053  -0.000039  -0.000363   0.000000   0.000000
    10  H    0.000037  -0.000022   0.000082   0.000047   0.000000   0.000000
    11  C   -0.031867  -0.004367   0.002969   0.034732  -0.000013   0.000022
    12  O   -0.003724   0.000747  -0.000102  -0.013995   0.000024   0.000014
    13  N    0.084623  -0.003537   0.001170   0.021334  -0.000008   0.000022
    14  H   -0.003537  -0.000888   0.000124  -0.008771   0.000033   0.000008
    15  H    0.001170   0.000124  -0.002003   0.000088  -0.000001  -0.000003
    16  Cu   0.021334  -0.008771   0.000088   0.873231  -0.000514  -0.000322
    17  H   -0.000008   0.000033  -0.000001  -0.000514   0.001956   0.000034
    18  H    0.000022   0.000008  -0.000003  -0.000322   0.000034  -0.000017
    19  H   -0.000045  -0.000006   0.000004  -0.000312   0.000030   0.000001
    20  C   -0.000021   0.000047  -0.000060  -0.016615   0.001136   0.000167
    21  C    0.000138  -0.000280   0.000311   0.065710  -0.003965  -0.000343
    22  H   -0.000042   0.000009  -0.000026  -0.002679   0.000139   0.000040
    23  C   -0.000034  -0.000104   0.000022   0.001842  -0.002485   0.000024
    24  H   -0.000032  -0.000024   0.000001  -0.000218  -0.000199   0.000002
    25  O    0.000008   0.000067  -0.000006  -0.001565   0.000021  -0.000006
    26  C    0.008254  -0.000557  -0.001428  -0.097527   0.002505   0.000008
    27  H   -0.000003   0.000001   0.000000  -0.000129   0.000068   0.000015
    28  N   -0.000652  -0.000380   0.000661   0.066956   0.001208  -0.000004
    29  C   -0.004100   0.000713   0.001142   0.073249   0.000522   0.000078
    30  O   -0.000618   0.000969  -0.000182  -0.015330   0.000151   0.000030
    31  H   -0.000025   0.000007   0.000024   0.000947   0.000008   0.000000
    32  H    0.000004   0.000000   0.000006   0.000992   0.000029  -0.000020
    33  O   -0.000106   0.000026  -0.000007  -0.001891   0.000017   0.000026
    34  O   -0.002209   0.001469  -0.000080  -0.041035   0.000144   0.000006
    35  Cl  -0.020051   0.006951  -0.001251  -0.134467   0.000798   0.000262
    36  H   -0.000294  -0.000071   0.000066   0.002331  -0.000002  -0.000001
    37  H   -0.000017   0.000013  -0.000002  -0.000246   0.000019   0.000017
    38  H    0.000078  -0.000151   0.000031   0.007484  -0.000090  -0.000050
    39  H   -0.000026  -0.000057   0.000050   0.002770  -0.000013  -0.000003
    40  H    0.000699  -0.000269  -0.000037  -0.000794  -0.000001  -0.000001
    41  H    0.006354  -0.000572  -0.000225   0.003434  -0.000014  -0.000011
    42  O    0.000371   0.000112   0.000010  -0.001954   0.000001   0.000000
    43  H   -0.000290  -0.000042   0.000056   0.000731   0.000000   0.000000
    44  H    0.000271  -0.000232  -0.000002   0.000125  -0.000670  -0.000032
    45  H    0.000099  -0.000089  -0.000082  -0.004414  -0.000159   0.000111
    46  H    0.000295   0.000056   0.000129   0.010762   0.000007  -0.000071
              19         20         21         22         23         24
     1  C   -0.000073  -0.000591   0.003535  -0.000133   0.000056  -0.000068
     2  C    0.000011  -0.000018  -0.000059  -0.000006   0.000055   0.000025
     3  C    0.000000   0.000004  -0.000031   0.000000  -0.000004  -0.000001
     4  H    0.000000   0.000001  -0.000003   0.000000  -0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     7  C    0.000000  -0.000006   0.000059  -0.000002   0.000002  -0.000002
     8  H   -0.000001   0.000005  -0.000032   0.000003  -0.000007  -0.000001
     9  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    11  C    0.000037   0.000573  -0.003223   0.000105  -0.000091   0.000048
    12  O   -0.000011   0.000088  -0.000239   0.000010  -0.000181  -0.000022
    13  N   -0.000045  -0.000021   0.000138  -0.000042  -0.000034  -0.000032
    14  H   -0.000006   0.000047  -0.000280   0.000009  -0.000104  -0.000024
    15  H    0.000004  -0.000060   0.000311  -0.000026   0.000022   0.000001
    16  Cu  -0.000312  -0.016615   0.065710  -0.002679   0.001842  -0.000218
    17  H    0.000030   0.001136  -0.003965   0.000139  -0.002485  -0.000199
    18  H    0.000001   0.000167  -0.000343   0.000040   0.000024   0.000002
    19  H   -0.000083  -0.000724   0.002130  -0.000140  -0.000116  -0.000029
    20  C   -0.000724  -0.004902   0.019246  -0.000370  -0.002419  -0.000449
    21  C    0.002130   0.019246  -0.073289   0.001665   0.004354   0.001447
    22  H   -0.000140  -0.000370   0.001665  -0.000048  -0.000704  -0.000118
    23  C   -0.000116  -0.002419   0.004354  -0.000704   0.009132   0.000598
    24  H   -0.000029  -0.000449   0.001447  -0.000118   0.000598  -0.000008
    25  O    0.000009  -0.000191   0.001619  -0.000030  -0.000198  -0.000109
    26  C   -0.002108  -0.032582   0.146964  -0.003008   0.004773  -0.001200
    27  H   -0.000015   0.000158  -0.000627   0.000027  -0.000207  -0.000010
    28  N    0.000581   0.013274  -0.051983   0.002125  -0.007382   0.000092
    29  C    0.000940   0.022847  -0.102994   0.002695  -0.006676   0.000454
    30  O   -0.000008   0.000309  -0.001458   0.000055  -0.000641  -0.000106
    31  H    0.000012   0.000250  -0.001624   0.000036  -0.000089   0.000027
    32  H    0.000101   0.000657  -0.002210   0.000092  -0.000137   0.000082
    33  O   -0.000016   0.000356  -0.001112   0.000020  -0.000057   0.000000
    34  O    0.000002  -0.000215   0.002567  -0.000075  -0.000651  -0.000224
    35  Cl  -0.000218   0.002557  -0.009716   0.000241  -0.002250  -0.000258
    36  H   -0.000002  -0.000026  -0.000046   0.000007   0.000046   0.000015
    37  H   -0.000010   0.000126  -0.000407   0.000010  -0.000060  -0.000003
    38  H    0.000060  -0.000135   0.000368  -0.000016   0.000241   0.000018
    39  H    0.000008   0.000054  -0.000522   0.000029   0.000069   0.000065
    40  H    0.000001   0.000000   0.000001   0.000001   0.000005   0.000002
    41  H    0.000004  -0.000076   0.000389  -0.000004   0.000056   0.000008
    42  O    0.000000   0.000000   0.000010  -0.000001  -0.000003  -0.000001
    43  H    0.000002   0.000004  -0.000023   0.000000  -0.000002   0.000000
    44  H   -0.000058  -0.002664   0.009034  -0.000257   0.001317   0.000054
    45  H   -0.000227  -0.000887   0.002743  -0.000052   0.000710   0.000013
    46  H    0.000321   0.002134  -0.007783   0.000451  -0.000156   0.000137
              25         26         27         28         29         30
     1  C   -0.000175  -0.020973   0.000006   0.028962   0.022040  -0.000101
     2  C   -0.000002   0.002804  -0.000001  -0.001597  -0.002723  -0.000934
     3  C    0.000001   0.000070   0.000000  -0.000159  -0.000132   0.000067
     4  H    0.000000  -0.000022   0.000000   0.000013   0.000018   0.000010
     5  H    0.000000   0.000006   0.000000  -0.000002  -0.000007  -0.000003
     6  H    0.000000  -0.000003   0.000000   0.000003   0.000003   0.000003
     7  C   -0.000002  -0.000637   0.000000   0.000475   0.000575  -0.000077
     8  H    0.000001   0.000183   0.000000  -0.000113  -0.000141   0.000049
     9  H    0.000000  -0.000017   0.000000   0.000004   0.000015   0.000003
    10  H    0.000000  -0.000013   0.000000  -0.000004   0.000005   0.000002
    11  C    0.000094   0.016047  -0.000008  -0.021457  -0.015472   0.000735
    12  O    0.000001  -0.002825   0.000001   0.000974   0.002229   0.000261
    13  N    0.000008   0.008254  -0.000003  -0.000652  -0.004100  -0.000618
    14  H    0.000067  -0.000557   0.000001  -0.000380   0.000713   0.000969
    15  H   -0.000006  -0.001428   0.000000   0.000661   0.001142  -0.000182
    16  Cu  -0.001565  -0.097527  -0.000129   0.066956   0.073249  -0.015330
    17  H    0.000021   0.002505   0.000068   0.001208   0.000522   0.000151
    18  H   -0.000006   0.000008   0.000015  -0.000004   0.000078   0.000030
    19  H    0.000009  -0.002108  -0.000015   0.000581   0.000940  -0.000008
    20  C   -0.000191  -0.032582   0.000158   0.013274   0.022847   0.000309
    21  C    0.001619   0.146964  -0.000627  -0.051983  -0.102994  -0.001458
    22  H   -0.000030  -0.003008   0.000027   0.002125   0.002695   0.000055
    23  C   -0.000198   0.004773  -0.000207  -0.007382  -0.006676  -0.000641
    24  H   -0.000109  -0.001200  -0.000010   0.000092   0.000454  -0.000106
    25  O   -0.000152  -0.007550  -0.000002   0.000653   0.006983  -0.000183
    26  C   -0.007550  -0.304657   0.000636   0.102433   0.221903  -0.007182
    27  H   -0.000002   0.000636  -0.000015   0.000105   0.000017   0.000003
    28  N    0.000653   0.102433   0.000105   0.033959  -0.085582  -0.001683
    29  C    0.006983   0.221903   0.000017  -0.085582  -0.176806   0.010093
    30  O   -0.000183  -0.007182   0.000003  -0.001683   0.010093   0.005781
    31  H    0.000549   0.005571   0.000000  -0.000852  -0.005015   0.000218
    32  H    0.000041   0.003059  -0.000037  -0.000571  -0.001755  -0.000005
    33  O   -0.000001   0.000942   0.000006  -0.000365  -0.000579   0.000025
    34  O    0.000060  -0.019323   0.000010   0.007289   0.014605   0.004042
    35  Cl   0.000306  -0.018477   0.000068  -0.004371   0.020049   0.009860
    36  H   -0.000002   0.000730   0.000000  -0.000784  -0.000438  -0.000116
    37  H    0.000001   0.000232   0.000001  -0.000074  -0.000050   0.000021
    38  H   -0.000006   0.001295  -0.000017  -0.001373  -0.001304  -0.000164
    39  H    0.000003   0.002097   0.000000  -0.001382  -0.001758  -0.000384
    40  H   -0.000002   0.000049   0.000000  -0.000080  -0.000111  -0.000072
    41  H   -0.000026  -0.000341   0.000000   0.000844   0.000531  -0.000454
    42  O    0.000000  -0.000213   0.000000   0.000181   0.000130   0.000005
    43  H    0.000000   0.000084   0.000000  -0.000241  -0.000084   0.000005
    44  H   -0.000229  -0.010834  -0.000028   0.003861   0.006959  -0.001007
    45  H   -0.000084   0.001513  -0.000015   0.001167   0.001197  -0.000326
    46  H    0.000188   0.011651  -0.000002  -0.010543  -0.010064   0.000142
              31         32         33         34         35         36
     1  C    0.000167   0.000028   0.000682  -0.012776   0.020613   0.000733
     2  C   -0.000031  -0.000002  -0.000127  -0.001330  -0.019427   0.000170
     3  C   -0.000001   0.000000  -0.000003   0.000439   0.001275  -0.000001
     4  H    0.000000   0.000000   0.000002   0.000025   0.000286  -0.000002
     5  H    0.000000   0.000000   0.000000  -0.000008  -0.000089   0.000001
     6  H    0.000000   0.000000   0.000001   0.000013   0.000114  -0.000001
     7  C    0.000006   0.000001   0.000010  -0.000757   0.000465   0.000016
     8  H   -0.000002  -0.000001   0.000000   0.000357   0.000249  -0.000061
     9  H    0.000000   0.000000   0.000001  -0.000024   0.000074   0.000009
    10  H    0.000000   0.000000   0.000000   0.000041  -0.000018  -0.000006
    11  C   -0.000102  -0.000028  -0.000641   0.010745  -0.005257  -0.000602
    12  O    0.000012  -0.000001   0.000191   0.003869   0.010069  -0.000316
    13  N   -0.000025   0.000004  -0.000106  -0.002209  -0.020051  -0.000294
    14  H    0.000007   0.000000   0.000026   0.001469   0.006951  -0.000071
    15  H    0.000024   0.000006  -0.000007  -0.000080  -0.001251   0.000066
    16  Cu   0.000947   0.000992  -0.001891  -0.041035  -0.134467   0.002331
    17  H    0.000008   0.000029   0.000017   0.000144   0.000798  -0.000002
    18  H    0.000000  -0.000020   0.000026   0.000006   0.000262  -0.000001
    19  H    0.000012   0.000101  -0.000016   0.000002  -0.000218  -0.000002
    20  C    0.000250   0.000657   0.000356  -0.000215   0.002557  -0.000026
    21  C   -0.001624  -0.002210  -0.001112   0.002567  -0.009716  -0.000046
    22  H    0.000036   0.000092   0.000020  -0.000075   0.000241   0.000007
    23  C   -0.000089  -0.000137  -0.000057  -0.000651  -0.002250   0.000046
    24  H    0.000027   0.000082   0.000000  -0.000224  -0.000258   0.000015
    25  O    0.000549   0.000041  -0.000001   0.000060   0.000306  -0.000002
    26  C    0.005571   0.003059   0.000942  -0.019323  -0.018477   0.000730
    27  H    0.000000  -0.000037   0.000006   0.000010   0.000068   0.000000
    28  N   -0.000852  -0.000571  -0.000365   0.007289  -0.004371  -0.000784
    29  C   -0.005015  -0.001755  -0.000579   0.014605   0.020049  -0.000438
    30  O    0.000218  -0.000005   0.000025   0.004042   0.009860  -0.000116
    31  H   -0.000447  -0.000032  -0.000002   0.000131   0.000145   0.000000
    32  H   -0.000032  -0.000190  -0.000006   0.000064  -0.000029   0.000000
    33  O   -0.000002  -0.000006   0.000196   0.000083   0.002773   0.000003
    34  O    0.000131   0.000064   0.000083   0.041868   0.007243  -0.000901
    35  Cl   0.000145  -0.000029   0.002773   0.007243   0.206707  -0.000157
    36  H    0.000000   0.000000   0.000003  -0.000901  -0.000157   0.000320
    37  H    0.000000  -0.000002   0.000140   0.000037   0.000422  -0.000001
    38  H   -0.000007  -0.000002  -0.000979  -0.000167  -0.005709   0.000006
    39  H   -0.000026  -0.000018   0.000000  -0.000691  -0.000065   0.000187
    40  H   -0.000002   0.000000   0.000000  -0.000183  -0.000517   0.000015
    41  H    0.000006   0.000001  -0.000036  -0.001259  -0.006158   0.000064
    42  O    0.000001   0.000000   0.000031   0.000111   0.000826  -0.000010
    43  H    0.000000   0.000000  -0.000020   0.000105  -0.000231  -0.000009
    44  H    0.000180   0.000109  -0.000209  -0.000914  -0.005941   0.000020
    45  H    0.000013  -0.000011   0.000257  -0.000935  -0.002427   0.000059
    46  H   -0.000135  -0.000220  -0.000116   0.001888   0.000747  -0.000214
              37         38         39         40         41         42
     1  C    0.000130   0.000044   0.000834  -0.004209  -0.024528  -0.002152
     2  C   -0.000050   0.000492  -0.000033   0.004215   0.007930  -0.001635
     3  C    0.000003  -0.000061   0.000007   0.000343   0.002079   0.000490
     4  H    0.000001  -0.000013   0.000001   0.000080   0.000209   0.000030
     5  H    0.000000   0.000003   0.000000   0.000119   0.000167  -0.000001
     6  H    0.000001  -0.000006   0.000000  -0.000020  -0.000079   0.000042
     7  C    0.000002   0.000002   0.000004  -0.000932  -0.002303  -0.000329
     8  H    0.000001  -0.000009  -0.000014   0.000147   0.000211   0.000051
     9  H    0.000000  -0.000002   0.000000  -0.000090  -0.000155   0.000018
    10  H    0.000000   0.000000  -0.000001   0.000038   0.000084   0.000026
    11  C   -0.000101  -0.000677  -0.000425   0.002127   0.017803   0.003752
    12  O    0.000062  -0.000576  -0.000043  -0.000082  -0.001457   0.000063
    13  N   -0.000017   0.000078  -0.000026   0.000699   0.006354   0.000371
    14  H    0.000013  -0.000151  -0.000057  -0.000269  -0.000572   0.000112
    15  H   -0.000002   0.000031   0.000050  -0.000037  -0.000225   0.000010
    16  Cu  -0.000246   0.007484   0.002770  -0.000794   0.003434  -0.001954
    17  H    0.000019  -0.000090  -0.000013  -0.000001  -0.000014   0.000001
    18  H    0.000017  -0.000050  -0.000003  -0.000001  -0.000011   0.000000
    19  H   -0.000010   0.000060   0.000008   0.000001   0.000004   0.000000
    20  C    0.000126  -0.000135   0.000054   0.000000  -0.000076   0.000000
    21  C   -0.000407   0.000368  -0.000522   0.000001   0.000389   0.000010
    22  H    0.000010  -0.000016   0.000029   0.000001  -0.000004  -0.000001
    23  C   -0.000060   0.000241   0.000069   0.000005   0.000056  -0.000003
    24  H   -0.000003   0.000018   0.000065   0.000002   0.000008  -0.000001
    25  O    0.000001  -0.000006   0.000003  -0.000002  -0.000026   0.000000
    26  C    0.000232   0.001295   0.002097   0.000049  -0.000341  -0.000213
    27  H    0.000001  -0.000017   0.000000   0.000000   0.000000   0.000000
    28  N   -0.000074  -0.001373  -0.001382  -0.000080   0.000844   0.000181
    29  C   -0.000050  -0.001304  -0.001758  -0.000111   0.000531   0.000130
    30  O    0.000021  -0.000164  -0.000384  -0.000072  -0.000454   0.000005
    31  H    0.000000  -0.000007  -0.000026  -0.000002   0.000006   0.000001
    32  H   -0.000002  -0.000002  -0.000018   0.000000   0.000001   0.000000
    33  O    0.000140  -0.000979   0.000000   0.000000  -0.000036   0.000031
    34  O    0.000037  -0.000167  -0.000691  -0.000183  -0.001259   0.000111
    35  Cl   0.000422  -0.005709  -0.000065  -0.000517  -0.006158   0.000826
    36  H   -0.000001   0.000006   0.000187   0.000015   0.000064  -0.000010
    37  H   -0.000198  -0.000135   0.000000  -0.000001  -0.000015   0.000013
    38  H   -0.000135   0.001267  -0.000001   0.000016   0.000359  -0.000068
    39  H    0.000000  -0.000001   0.000038  -0.000005   0.000016   0.000004
    40  H   -0.000001   0.000016  -0.000005  -0.000246  -0.000327  -0.000051
    41  H   -0.000015   0.000359   0.000016  -0.000327  -0.002407  -0.000590
    42  O    0.000013  -0.000068   0.000004  -0.000051  -0.000590   0.000735
    43  H   -0.000008   0.000006  -0.000004   0.000025   0.000377   0.000007
    44  H   -0.000019   0.000700   0.000081   0.000022   0.000174  -0.000023
    45  H    0.000011   0.000286   0.000051   0.000022   0.000183  -0.000062
    46  H   -0.000039  -0.000182  -0.000303  -0.000038  -0.000042   0.000069
              43         44         45         46
     1  C    0.001619  -0.001202  -0.000949   0.003080
     2  C    0.000691   0.000371   0.000166  -0.000437
     3  C   -0.000407  -0.000007  -0.000022  -0.000002
     4  H   -0.000031  -0.000007  -0.000007   0.000006
     5  H    0.000006   0.000001   0.000001  -0.000002
     6  H   -0.000033  -0.000001   0.000001   0.000001
     7  C    0.000279  -0.000033  -0.000024   0.000078
     8  H   -0.000062  -0.000002   0.000004  -0.000012
     9  H    0.000003   0.000001   0.000004  -0.000004
    10  H    0.000002  -0.000001  -0.000004   0.000004
    11  C   -0.002681   0.001069   0.000618  -0.002129
    12  O    0.000194  -0.000319  -0.000620   0.000417
    13  N   -0.000290   0.000271   0.000099   0.000295
    14  H   -0.000042  -0.000232  -0.000089   0.000056
    15  H    0.000056  -0.000002  -0.000082   0.000129
    16  Cu   0.000731   0.000125  -0.004414   0.010762
    17  H    0.000000  -0.000670  -0.000159   0.000007
    18  H    0.000000  -0.000032   0.000111  -0.000071
    19  H    0.000002  -0.000058  -0.000227   0.000321
    20  C    0.000004  -0.002664  -0.000887   0.002134
    21  C   -0.000023   0.009034   0.002743  -0.007783
    22  H    0.000000  -0.000257  -0.000052   0.000451
    23  C   -0.000002   0.001317   0.000710  -0.000156
    24  H    0.000000   0.000054   0.000013   0.000137
    25  O    0.000000  -0.000229  -0.000084   0.000188
    26  C    0.000084  -0.010834   0.001513   0.011651
    27  H    0.000000  -0.000028  -0.000015  -0.000002
    28  N   -0.000241   0.003861   0.001167  -0.010543
    29  C   -0.000084   0.006959   0.001197  -0.010064
    30  O    0.000005  -0.001007  -0.000326   0.000142
    31  H    0.000000   0.000180   0.000013  -0.000135
    32  H    0.000000   0.000109  -0.000011  -0.000220
    33  O   -0.000020  -0.000209   0.000257  -0.000116
    34  O    0.000105  -0.000914  -0.000935   0.001888
    35  Cl  -0.000231  -0.005941  -0.002427   0.000747
    36  H   -0.000009   0.000020   0.000059  -0.000214
    37  H   -0.000008  -0.000019   0.000011  -0.000039
    38  H    0.000006   0.000700   0.000286  -0.000182
    39  H   -0.000004   0.000081   0.000051  -0.000303
    40  H    0.000025   0.000022   0.000022  -0.000038
    41  H    0.000377   0.000174   0.000183  -0.000042
    42  O    0.000007  -0.000023  -0.000062   0.000069
    43  H   -0.000040   0.000011  -0.000001  -0.000030
    44  H    0.000011  -0.000064   0.000031   0.000600
    45  H   -0.000001   0.000031  -0.002168   0.000619
    46  H   -0.000030   0.000600   0.000619  -0.004086
 Mulliken charges and spin densities:
               1          2
     1  C   -0.982774  -0.000684
     2  C    0.399927  -0.000171
     3  C   -0.770286   0.000756
     4  H    0.149009   0.000004
     5  H    0.171078   0.000161
     6  H    0.170525  -0.000019
     7  C   -0.631603   0.000092
     8  H    0.124948  -0.000148
     9  H    0.176946  -0.000046
    10  H    0.190832   0.000032
    11  C    0.458940  -0.003437
    12  O   -0.287712   0.001733
    13  N    0.349200   0.073429
    14  H    0.323790  -0.003200
    15  H    0.349229  -0.002512
    16  Cu  -0.035480   0.795972
    17  H    0.239140   0.000697
    18  H    0.153523  -0.000018
    19  H    0.173183   0.000051
    20  C   -0.696969   0.001041
    21  C    0.243372   0.000323
    22  H    0.156651   0.000049
    23  C   -0.638956  -0.001353
    24  H    0.176308   0.000007
    25  O   -0.163003   0.000084
    26  C   -0.741380   0.002332
    27  H    0.173668   0.000004
    28  N    0.047482   0.074181
    29  C    0.274774  -0.005800
    30  O   -0.272623   0.001808
    31  H    0.363419  -0.000082
    32  H    0.193721  -0.000013
    33  O   -0.647856  -0.000488
    34  O   -0.385762   0.013455
    35  Cl  -0.831770   0.056011
    36  H    0.340055   0.000736
    37  H    0.329935  -0.000176
    38  H    0.287883   0.000857
    39  H    0.348678   0.000593
    40  H    0.208327  -0.000146
    41  H    0.280523   0.000205
    42  O   -0.178261  -0.000006
    43  H    0.370495  -0.000029
    44  H    0.281525   0.000232
    45  H    0.406451  -0.003687
    46  H    0.350901  -0.002831
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.702251  -0.000478
     2  C    0.608254  -0.000316
     3  C   -0.279675   0.000903
     7  C   -0.138876  -0.000070
    11  C    0.458940  -0.003437
    12  O   -0.287712   0.001733
    13  N    1.022219   0.067717
    16  Cu  -0.035480   0.795972
    20  C   -0.196595   0.001078
    21  C    0.482512   0.001020
    23  C   -0.112277  -0.001310
    25  O    0.200415   0.000002
    26  C   -0.459854   0.002565
    28  N    0.804834   0.067663
    29  C    0.274774  -0.005800
    30  O   -0.272623   0.001808
    33  O   -0.030039   0.000192
    34  O    0.302970   0.014784
    35  Cl  -0.831770   0.056011
    42  O    0.192233  -0.000035
 APT charges:
               1
     1  C    0.228153
     2  C    0.187918
     3  C    0.047884
     4  H   -0.025170
     5  H   -0.022583
     6  H    0.010284
     7  C    0.025295
     8  H   -0.027291
     9  H   -0.005946
    10  H   -0.009743
    11  C    1.553569
    12  O   -1.168541
    13  N   -0.694592
    14  H    0.252516
    15  H    0.250756
    16  Cu   1.889408
    17  H   -0.036802
    18  H   -0.022298
    19  H   -0.013692
    20  C    0.054564
    21  C    0.177497
    22  H   -0.021021
    23  C    0.023671
    24  H   -0.020989
    25  O   -0.962824
    26  C    0.221768
    27  H   -0.019222
    28  N   -0.761080
    29  C    1.563762
    30  O   -1.174596
    31  H    0.414000
    32  H   -0.007888
    33  O   -0.808211
    34  O   -0.802489
    35  Cl  -0.947705
    36  H    0.386556
    37  H    0.354200
    38  H    0.414107
    39  H    0.394743
    40  H   -0.059835
    41  H    0.036349
    42  O   -0.953158
    43  H    0.413602
    44  H    0.038024
    45  H    0.395859
    46  H    0.231188
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.264502
     2  C    0.128083
     3  C    0.010415
     7  C   -0.017685
    11  C    1.553569
    12  O   -1.168541
    13  N   -0.191320
    16  Cu   1.889408
    20  C   -0.000646
    21  C    0.140695
    23  C   -0.026226
    25  O   -0.548823
    26  C    0.259792
    28  N   -0.134033
    29  C    1.563762
    30  O   -1.174596
    33  O   -0.039904
    34  O   -0.021190
    35  Cl  -0.947705
    42  O   -0.539556
 Electronic spatial extent (au):  <R**2>=           8215.7538
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0519    Y=             -4.4747    Z=             -7.2699  Tot=              8.5368
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -84.1796   YY=           -103.3172   ZZ=           -127.3813
   XY=             -0.6023   XZ=             -0.2422   YZ=             -5.8805
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             20.7797   YY=              1.6422   ZZ=            -22.4219
   XY=             -0.6023   XZ=             -0.2422   YZ=             -5.8805
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              1.7580  YYY=             35.0407  ZZZ=            -65.3936  XYY=             27.3796
  XXY=            -19.2130  XXZ=            -14.0221  XZZ=             -0.7282  YZZ=            -33.9695
  YYZ=             -2.4365  XYZ=              8.7491
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7215.1940 YYYY=          -1093.4042 ZZZZ=          -1079.5208 XXXY=             15.9881
 XXXZ=              9.4036 YYYX=            -56.9504 YYYZ=            -60.4142 ZZZX=             61.8777
 ZZZY=            -51.6564 XXYY=          -1359.6956 XXZZ=          -1403.4931 YYZZ=           -382.7851
 XXYZ=            -98.5072 YYXZ=            103.5777 ZZXY=            -74.4292
 N-N= 2.612051298579D+03 E-N=-1.246103879532D+04  KE= 3.053169203693D+03
  Exact polarizability: 260.866   2.091 227.605  -3.899  -0.817 220.667
 Approx polarizability: 219.422   0.653 202.368  -1.173  -1.746 200.060
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00224      -2.51265      -0.89658      -0.83813
     2  C(13)              0.00207       2.32581       0.82991       0.77581
     3  C(13)              0.00046       0.51319       0.18312       0.17118
     4  H(1)               0.00000       0.00939       0.00335       0.00313
     5  H(1)               0.00004       0.16315       0.05822       0.05442
     6  H(1)               0.00000      -0.00992      -0.00354      -0.00331
     7  C(13)             -0.00008      -0.08859      -0.03161      -0.02955
     8  H(1)              -0.00001      -0.03371      -0.01203      -0.01124
     9  H(1)               0.00000      -0.00691      -0.00246      -0.00230
    10  H(1)               0.00000       0.02080       0.00742       0.00694
    11  C(13)             -0.00004      -0.04160      -0.01484      -0.01387
    12  O(17)              0.00327      -1.98256      -0.70743      -0.66131
    13  N(14)              0.06748      21.80303       7.77986       7.27271
    14  H(1)              -0.00131      -5.85493      -2.08918      -1.95299
    15  H(1)              -0.00114      -5.10888      -1.82297      -1.70414
    16  Cu(63)            -0.17094    -202.75451     -72.34785     -67.63162
    17  H(1)               0.00016       0.73495       0.26225       0.24515
    18  H(1)               0.00000      -0.00061      -0.00022      -0.00020
    19  H(1)               0.00001       0.02363       0.00843       0.00788
    20  C(13)              0.00021       0.23855       0.08512       0.07957
    21  C(13)              0.00173       1.94117       0.69266       0.64751
    22  H(1)              -0.00001      -0.04709      -0.01680      -0.01571
    23  C(13)             -0.00001      -0.01425      -0.00509      -0.00475
    24  H(1)               0.00001       0.02756       0.00983       0.00919
    25  O(17)             -0.00036       0.21766       0.07767       0.07260
    26  C(13)             -0.00232      -2.61198      -0.93202      -0.87126
    27  H(1)              -0.00001      -0.03953      -0.01411      -0.01319
    28  N(14)              0.06741      21.78128       7.77210       7.26545
    29  C(13)              0.00021       0.23876       0.08520       0.07964
    30  O(17)              0.00323      -1.95931      -0.69913      -0.65356
    31  H(1)               0.00002       0.08280       0.02955       0.02762
    32  H(1)               0.00000      -0.01045      -0.00373      -0.00349
    33  O(17)             -0.00065       0.39299       0.14023       0.13109
    34  O(17)              0.05555     -33.67417     -12.01578     -11.23249
    35  Cl(35)             0.05172      22.67612       8.09140       7.56394
    36  H(1)               0.00015       0.67329       0.24025       0.22459
    37  H(1)              -0.00002      -0.07627      -0.02721      -0.02544
    38  H(1)               0.00001       0.03162       0.01128       0.01055
    39  H(1)               0.00009       0.42266       0.15082       0.14099
    40  H(1)               0.00010       0.42849       0.15289       0.14293
    41  H(1)               0.00006       0.24607       0.08780       0.08208
    42  O(17)             -0.00036       0.21923       0.07823       0.07313
    43  H(1)               0.00001       0.05595       0.01996       0.01866
    44  H(1)               0.00005       0.20906       0.07460       0.06973
    45  H(1)              -0.00142      -6.35788      -2.26865      -2.12076
    46  H(1)              -0.00107      -4.77284      -1.70307      -1.59205
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010433     -0.004952     -0.005481
     2   Atom        0.005862     -0.002984     -0.002878
     3   Atom        0.002214     -0.001042     -0.001172
     4   Atom        0.001419     -0.000816     -0.000603
     5   Atom        0.001181     -0.000568     -0.000613
     6   Atom        0.001437     -0.000635     -0.000802
     7   Atom        0.002122     -0.001136     -0.000987
     8   Atom        0.001863     -0.000967     -0.000896
     9   Atom        0.001696     -0.001165     -0.000532
    10   Atom        0.001211     -0.000567     -0.000644
    11   Atom        0.006107     -0.002727     -0.003380
    12   Atom        0.006656      0.000548     -0.007204
    13   Atom        0.102526     -0.028845     -0.073681
    14   Atom        0.000344     -0.005271      0.004927
    15   Atom        0.003786      0.004025     -0.007811
    16   Atom        2.053009     -1.405983     -0.647026
    17   Atom        0.002346     -0.001290     -0.001055
    18   Atom        0.001540     -0.000437     -0.001102
    19   Atom        0.001679     -0.000543     -0.001135
    20   Atom        0.002225     -0.001022     -0.001202
    21   Atom        0.006203     -0.003148     -0.003054
    22   Atom        0.001708     -0.001617     -0.000091
    23   Atom        0.002171     -0.001250     -0.000920
    24   Atom        0.001782     -0.000714     -0.001068
    25   Atom        0.002280     -0.000673     -0.001607
    26   Atom        0.010539     -0.005341     -0.005198
    27   Atom        0.001204     -0.000549     -0.000656
    28   Atom        0.110010     -0.053646     -0.056364
    29   Atom        0.005362      0.000088     -0.005450
    30   Atom        0.005099      0.003852     -0.008951
    31   Atom        0.000707      0.000124     -0.000831
    32   Atom        0.001220     -0.000741     -0.000479
    33   Atom       -0.001562      0.004095     -0.002533
    34   Atom       -0.049556      0.009469      0.040087
    35   Atom       -0.219039     -0.019687      0.238726
    36   Atom       -0.007859     -0.004593      0.012452
    37   Atom       -0.000883      0.002188     -0.001305
    38   Atom       -0.002735      0.005228     -0.002494
    39   Atom       -0.004723      0.004168      0.000555
    40   Atom        0.002818     -0.001145     -0.001673
    41   Atom        0.005383     -0.002779     -0.002604
    42   Atom        0.002437     -0.000941     -0.001495
    43   Atom        0.000858      0.000013     -0.000871
    44   Atom        0.005551     -0.003999     -0.001552
    45   Atom        0.001248      0.010711     -0.011959
    46   Atom        0.004202     -0.011679      0.007477
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.001971     -0.001157     -0.000280
     2   Atom        0.000967      0.000901     -0.000083
     3   Atom       -0.000687     -0.000572      0.000193
     4   Atom       -0.000353     -0.000734      0.000189
     5   Atom        0.000102     -0.000200      0.000002
     6   Atom       -0.000505      0.000037     -0.000048
     7   Atom        0.000879      0.001025      0.000325
     8   Atom        0.001860      0.001664      0.000878
     9   Atom        0.000210      0.001244      0.000080
    10   Atom        0.000671      0.000483      0.000187
    11   Atom       -0.005248      0.002526     -0.003459
    12   Atom       -0.019360      0.013915     -0.011010
    13   Atom        0.099455     -0.039184     -0.020657
    14   Atom        0.009319     -0.008463     -0.010979
    15   Atom        0.014655      0.000682      0.007436
    16   Atom        2.506288     -1.706363      0.847147
    17   Atom       -0.000260      0.000392     -0.000125
    18   Atom        0.001377      0.000186      0.000150
    19   Atom        0.001801     -0.001143     -0.000708
    20   Atom        0.001244     -0.000254     -0.000162
    21   Atom       -0.000277     -0.001313      0.000079
    22   Atom       -0.000414     -0.002333      0.000394
    23   Atom       -0.000722     -0.001375      0.000240
    24   Atom       -0.001402     -0.001085      0.000530
    25   Atom       -0.001170      0.002171     -0.000704
    26   Atom       -0.000580      0.002749     -0.000625
    27   Atom        0.000588     -0.000358     -0.000123
    28   Atom        0.075041     -0.071679     -0.027535
    29   Atom       -0.004652      0.003809     -0.002702
    30   Atom       -0.020742      0.012039     -0.011130
    31   Atom       -0.001861      0.001186     -0.001050
    32   Atom       -0.000299     -0.000749      0.000132
    33   Atom        0.002480     -0.000210     -0.000274
    34   Atom        0.012839      0.012966      0.076743
    35   Atom        0.003216      0.006295      0.301097
    36   Atom        0.000066      0.002912      0.003768
    37   Atom        0.001289     -0.000104     -0.000131
    38   Atom        0.001727      0.000079      0.001094
    39   Atom       -0.005364     -0.002303      0.009501
    40   Atom        0.001611     -0.001130     -0.000584
    41   Atom       -0.002679     -0.004060      0.001525
    42   Atom       -0.002438      0.000291     -0.000797
    43   Atom       -0.001865      0.001226     -0.000993
    44   Atom        0.002270      0.004221      0.000996
    45   Atom        0.012152     -0.004959     -0.002978
    46   Atom        0.004780     -0.013458      0.000923
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0058    -0.783    -0.279    -0.261  0.1247  0.5406  0.8320
     1 C(13)  Bbb    -0.0049    -0.660    -0.236    -0.220  0.0653  0.8322 -0.5506
              Bcc     0.0108     1.444     0.515     0.482  0.9900 -0.1230 -0.0684
 
              Baa    -0.0032    -0.432    -0.154    -0.144 -0.1429  0.8030  0.5786
     2 C(13)  Bbb    -0.0028    -0.381    -0.136    -0.127 -0.0186 -0.5867  0.8096
              Bcc     0.0061     0.812     0.290     0.271  0.9896  0.1049  0.0988
 
              Baa    -0.0013    -0.176    -0.063    -0.059  0.0396 -0.5116  0.8583
     3 C(13)  Bbb    -0.0011    -0.153    -0.055    -0.051  0.2542  0.8359  0.4865
              Bcc     0.0025     0.329     0.117     0.110  0.9663 -0.1989 -0.1632
 
              Baa    -0.0009    -0.497    -0.177    -0.166 -0.0759  0.7816 -0.6192
     4 H(1)   Bbb    -0.0008    -0.420    -0.150    -0.140  0.3369  0.6045  0.7218
              Bcc     0.0017     0.917     0.327     0.306  0.9385 -0.1538 -0.3092
 
              Baa    -0.0006    -0.340    -0.121    -0.113  0.1183 -0.2060  0.9714
     5 H(1)   Bbb    -0.0006    -0.305    -0.109    -0.102 -0.0327  0.9769  0.2111
              Bcc     0.0012     0.645     0.230     0.215  0.9924  0.0567 -0.1089
 
              Baa    -0.0008    -0.439    -0.157    -0.147  0.0885  0.4613  0.8828
     6 H(1)   Bbb    -0.0007    -0.390    -0.139    -0.130  0.2079  0.8582 -0.4693
              Bcc     0.0016     0.829     0.296     0.277  0.9741 -0.2251  0.0200
 
              Baa    -0.0014    -0.188    -0.067    -0.063 -0.0602  0.8504 -0.5227
     7 C(13)  Bbb    -0.0013    -0.169    -0.060    -0.057 -0.3653  0.4686  0.8044
              Bcc     0.0027     0.357     0.127     0.119  0.9290  0.2393  0.2824
 
              Baa    -0.0019    -1.012    -0.361    -0.338 -0.3664  0.9109 -0.1898
     8 H(1)   Bbb    -0.0017    -0.896    -0.320    -0.299 -0.4315  0.0143  0.9020
              Bcc     0.0036     1.908     0.681     0.636  0.8243  0.4124  0.3878
 
              Baa    -0.0012    -0.630    -0.225    -0.210 -0.1130  0.9891  0.0947
     9 H(1)   Bbb    -0.0011    -0.579    -0.207    -0.193 -0.3963 -0.1322  0.9086
              Bcc     0.0023     1.209     0.432     0.403  0.9111  0.0651  0.4069
 
              Baa    -0.0008    -0.429    -0.153    -0.143 -0.1658  0.8540 -0.4931
    10 H(1)   Bbb    -0.0008    -0.402    -0.143    -0.134 -0.3489  0.4169  0.8393
              Bcc     0.0016     0.831     0.297     0.277  0.9224  0.3113  0.2288
 
              Baa    -0.0068    -0.919    -0.328    -0.306  0.1866  0.7601  0.6224
    11 C(13)  Bbb    -0.0028    -0.376    -0.134    -0.126 -0.4883 -0.4779  0.7301
              Bcc     0.0097     1.295     0.462     0.432  0.8525 -0.4402  0.2820
 
              Baa    -0.0164     1.184     0.423     0.395  0.7169  0.5135 -0.4716
    12 O(17)  Bbb    -0.0150     1.085     0.387     0.362  0.0617  0.6271  0.7765
              Bcc     0.0314    -2.269    -0.810    -0.757  0.6945 -0.5857  0.4179
 
              Baa    -0.0826    -3.184    -1.136    -1.062 -0.4906  0.7190 -0.4923
    13 N(14)  Bbb    -0.0817    -3.152    -1.125    -1.051 -0.0976  0.5161  0.8510
              Bcc     0.1643     6.336     2.261     2.113  0.8659  0.4655 -0.1830
 
              Baa    -0.0136    -7.262    -2.591    -2.422 -0.3687  0.8639  0.3433
    14 H(1)   Bbb    -0.0061    -3.246    -1.158    -1.083  0.7583  0.0659  0.6485
              Bcc     0.0197    10.508     3.750     3.505 -0.5376 -0.4994  0.6794
 
              Baa    -0.0146    -7.806    -2.785    -2.604  0.4698 -0.6197  0.6287
    15 H(1)   Bbb    -0.0052    -2.756    -0.983    -0.919 -0.5805  0.3197  0.7489
              Bcc     0.0198    10.562     3.769     3.523  0.6651  0.7168  0.2095
 
              Baa    -3.5849  -507.556  -181.109  -169.303 -0.4736  0.7340 -0.4867
    16 Cu(63) Bbb    -0.0989   -14.006    -4.998    -4.672  0.0098  0.5570  0.8305
              Bcc     3.6838   521.563   186.107   173.975  0.8807  0.3886 -0.2710
 
              Baa    -0.0013    -0.718    -0.256    -0.240  0.0272  0.9318  0.3619
    17 H(1)   Bbb    -0.0011    -0.568    -0.203    -0.189 -0.1335 -0.3554  0.9251
              Bcc     0.0024     1.286     0.459     0.429  0.9907 -0.0735  0.1147
 
              Baa    -0.0012    -0.630    -0.225    -0.210 -0.3253  0.7245 -0.6077
    18 H(1)   Bbb    -0.0011    -0.577    -0.206    -0.192 -0.3274  0.5166  0.7912
              Bcc     0.0023     1.207     0.431     0.403  0.8871  0.4563  0.0692
 
              Baa    -0.0016    -0.860    -0.307    -0.287 -0.1335  0.6934  0.7081
    19 H(1)   Bbb    -0.0015    -0.798    -0.285    -0.266  0.5406 -0.5479  0.6384
              Bcc     0.0031     1.659     0.592     0.553  0.8306  0.4680 -0.3017
 
              Baa    -0.0015    -0.197    -0.070    -0.066 -0.2889  0.9146  0.2829
    20 C(13)  Bbb    -0.0012    -0.161    -0.058    -0.054  0.1599 -0.2452  0.9562
              Bcc     0.0027     0.358     0.128     0.119  0.9439  0.3215 -0.0754
 
              Baa    -0.0033    -0.437    -0.156    -0.146  0.1161 -0.3824  0.9167
    21 C(13)  Bbb    -0.0031    -0.421    -0.150    -0.141  0.0801  0.9235  0.3751
              Bcc     0.0064     0.858     0.306     0.286  0.9900 -0.0299 -0.1378
 
              Baa    -0.0018    -0.948    -0.338    -0.316 -0.3490  0.6823 -0.6424
    22 H(1)   Bbb    -0.0016    -0.852    -0.304    -0.284  0.4569  0.7224  0.5190
              Bcc     0.0034     1.800     0.642     0.600  0.8182 -0.1124 -0.5638
 
              Baa    -0.0015    -0.196    -0.070    -0.065  0.3934  0.4224  0.8166
    23 C(13)  Bbb    -0.0014    -0.185    -0.066    -0.062  0.0022  0.8878 -0.4603
              Bcc     0.0028     0.380     0.136     0.127  0.9194 -0.1828 -0.3483
 
              Baa    -0.0015    -0.778    -0.278    -0.259  0.1327 -0.3965  0.9084
    24 H(1)   Bbb    -0.0013    -0.710    -0.253    -0.237  0.4756  0.8295  0.2926
              Bcc     0.0028     1.488     0.531     0.496  0.8696 -0.3932 -0.2987
 
              Baa    -0.0026     0.188     0.067     0.063 -0.3842  0.1022  0.9176
    25 O(17)  Bbb    -0.0011     0.078     0.028     0.026  0.3139  0.9491  0.0257
              Bcc     0.0037    -0.266    -0.095    -0.089  0.8682 -0.2979  0.3967
 
              Baa    -0.0061    -0.813    -0.290    -0.271 -0.1100  0.6017  0.7911
    26 C(13)  Bbb    -0.0050    -0.668    -0.238    -0.223  0.1340  0.7977 -0.5880
              Bcc     0.0110     1.481     0.528     0.494  0.9849 -0.0413  0.1684
 
              Baa    -0.0007    -0.394    -0.141    -0.132 -0.1109  0.7577  0.6431
    27 H(1)   Bbb    -0.0007    -0.380    -0.136    -0.127  0.3189 -0.5858  0.7451
              Bcc     0.0015     0.774     0.276     0.258  0.9413  0.2877 -0.1766
 
              Baa    -0.0832    -3.209    -1.145    -1.070  0.4688 -0.5378  0.7007
    28 N(14)  Bbb    -0.0826    -3.184    -1.136    -1.062 -0.0641  0.7705  0.6343
              Bcc     0.1658     6.393     2.281     2.132  0.8809  0.3423 -0.3267
 
              Baa    -0.0069    -0.930    -0.332    -0.310 -0.2083  0.2281  0.9511
    29 C(13)  Bbb    -0.0026    -0.347    -0.124    -0.116  0.5333  0.8417 -0.0850
              Bcc     0.0095     1.277     0.456     0.426  0.8199 -0.4895  0.2970
 
              Baa    -0.0164     1.189     0.424     0.397  0.7439  0.5653 -0.3563
    30 O(17)  Bbb    -0.0154     1.113     0.397     0.371  0.0185  0.5155  0.8567
              Bcc     0.0318    -2.302    -0.821    -0.768  0.6680 -0.6439  0.3731
 
              Baa    -0.0015    -0.805    -0.287    -0.268  0.0890  0.6086  0.7885
    31 H(1)   Bbb    -0.0015    -0.775    -0.277    -0.259  0.7090  0.5173 -0.4793
              Bcc     0.0030     1.580     0.564     0.527  0.6996 -0.6017  0.3854
 
              Baa    -0.0008    -0.425    -0.152    -0.142 -0.0480  0.8768 -0.4784
    32 H(1)   Bbb    -0.0008    -0.402    -0.143    -0.134  0.3753  0.4597  0.8049
              Bcc     0.0015     0.827     0.295     0.276  0.9257 -0.1409 -0.3511
 
              Baa    -0.0026     0.190     0.068     0.063  0.5839 -0.1832  0.7909
    33 O(17)  Bbb    -0.0024     0.175     0.062     0.058  0.7313 -0.3042 -0.6104
              Bcc     0.0050    -0.365    -0.130    -0.122  0.3524  0.9348 -0.0436
 
              Baa    -0.0545     3.943     1.407     1.315 -0.5128  0.6997 -0.4974
    34 O(17)  Bbb    -0.0507     3.666     1.308     1.223  0.8505  0.3354 -0.4051
              Bcc     0.1052    -7.610    -2.715    -2.538  0.1166  0.6308  0.7671
 
              Baa    -0.2195   -11.490    -4.100    -3.833  0.8759  0.3976 -0.2733
    35 Cl(35) Bbb    -0.2177   -11.394    -4.066    -3.801 -0.4824  0.7342 -0.4777
              Bcc     0.4372    22.884     8.166     7.633  0.0107  0.5503  0.8349
 
              Baa    -0.0083    -4.448    -1.587    -1.484  0.9756  0.1470 -0.1633
    36 H(1)   Bbb    -0.0053    -2.824    -1.008    -0.942 -0.1756  0.9685 -0.1768
              Bcc     0.0136     7.272     2.595     2.426  0.1321  0.2012  0.9706
 
              Baa    -0.0014    -0.741    -0.264    -0.247  0.7851 -0.2625  0.5610
    37 H(1)   Bbb    -0.0013    -0.680    -0.243    -0.227 -0.5162  0.2234  0.8268
              Bcc     0.0027     1.421     0.507     0.474  0.3424  0.9387 -0.0399
 
              Baa    -0.0031    -1.672    -0.597    -0.558  0.9337 -0.2288  0.2753
    38 H(1)   Bbb    -0.0026    -1.385    -0.494    -0.462 -0.2974 -0.0676  0.9524
              Bcc     0.0057     3.058     1.091     1.020  0.1993  0.9711  0.1311
 
              Baa    -0.0085    -4.540    -1.620    -1.514  0.5814  0.6310 -0.5136
    39 H(1)   Bbb    -0.0052    -2.793    -0.997    -0.932  0.7594 -0.1943  0.6209
              Bcc     0.0137     7.333     2.617     2.446 -0.2920  0.7511  0.5921
 
              Baa    -0.0021    -1.095    -0.391    -0.365  0.0403  0.4890  0.8713
    40 H(1)   Bbb    -0.0016    -0.872    -0.311    -0.291 -0.4019  0.8063 -0.4339
              Bcc     0.0037     1.967     0.702     0.656  0.9148  0.3327 -0.2291
 
              Baa    -0.0045    -2.381    -0.850    -0.794  0.2587 -0.3893  0.8841
    41 H(1)   Bbb    -0.0035    -1.865    -0.665    -0.622  0.3902  0.8793  0.2730
              Bcc     0.0080     4.246     1.515     1.416  0.8837 -0.2743 -0.3793
 
              Baa    -0.0025     0.184     0.066     0.061  0.3571  0.7896  0.4991
    42 O(17)  Bbb    -0.0012     0.090     0.032     0.030 -0.3289 -0.3938  0.8584
              Bcc     0.0038    -0.274    -0.098    -0.091  0.8742 -0.4707  0.1191
 
              Baa    -0.0015    -0.810    -0.289    -0.270 -0.1315  0.4220  0.8970
    43 H(1)   Bbb    -0.0015    -0.787    -0.281    -0.262  0.6785  0.6981 -0.2289
              Bcc     0.0030     1.596     0.570     0.533  0.7228 -0.5785  0.3781
 
              Baa    -0.0045    -2.408    -0.859    -0.803 -0.2055  0.9780 -0.0361
    44 H(1)   Bbb    -0.0035    -1.875    -0.669    -0.625 -0.4107 -0.0527  0.9103
              Bcc     0.0080     4.283     1.528     1.429  0.8883  0.2019  0.4125
 
              Baa    -0.0137    -7.301    -2.605    -2.435  0.3637 -0.0678  0.9290
    45 H(1)   Bbb    -0.0062    -3.313    -1.182    -1.105  0.7377 -0.5881 -0.3317
              Bcc     0.0199    10.614     3.787     3.541  0.5688  0.8059 -0.1639
 
              Baa    -0.0145    -7.717    -2.754    -2.574 -0.4354  0.8478 -0.3027
    46 H(1)   Bbb    -0.0051    -2.739    -0.978    -0.914  0.6012  0.5241  0.6032
              Bcc     0.0196    10.456     3.731     3.488 -0.6701 -0.0806  0.7379
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jun 14 17:46:29 2021, MaxMem=  4294967296 cpu:        26.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     236
 Leave Link  701 at Mon Jun 14 17:46:55 2021, MaxMem=  4294967296 cpu:       421.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun 14 17:46:56 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun 14 18:00:59 2021, MaxMem=  4294967296 cpu:     13469.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.04198326D-02-1.76047037D+00-2.86019918D+00
 Polarizability= 2.60866457D+02 2.09113037D+00 2.27604807D+02
                -3.89900297D+00-8.17330750D-01 2.20667059D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000118295   -0.000171186   -0.000314045
      2        6           0.000010622    0.000131065    0.000287777
      3        6           0.000231072    0.000002243   -0.000035907
      4        1          -0.000002792    0.000006726   -0.000006345
      5        1           0.000003686   -0.000050128    0.000062241
      6        1           0.000029686   -0.000143958    0.000130604
      7        6           0.000016937    0.000059033   -0.000104179
      8        1           0.000086434   -0.000017337   -0.000065926
      9        1           0.000018117   -0.000003904    0.000022036
     10        1          -0.000023759   -0.000023944    0.000007563
     11        6          -0.000475916   -0.000441563   -0.000894363
     12        8           0.000286019   -0.000118447    0.001118265
     13        7          -0.000142806   -0.000130195    0.000428530
     14        1          -0.000070867   -0.000118228   -0.000128374
     15        1          -0.000087723    0.000152948    0.000082312
     16       29           0.001977361    0.001153288   -0.000742723
     17        1          -0.000034715    0.000002328   -0.000010318
     18        1          -0.000014615   -0.000018669    0.000045895
     19        1           0.000040661    0.000007670    0.000020918
     20        6           0.000062321   -0.000023429   -0.000052661
     21        6           0.000026578    0.000034979    0.000051415
     22        1          -0.000036036    0.000029273    0.000004696
     23        6          -0.000044269    0.000023012    0.000026180
     24        1           0.000039174    0.000047357   -0.000002600
     25        8          -0.000091263   -0.000094885    0.000039570
     26        6           0.000085312    0.000025472   -0.000097635
     27        1          -0.000001723   -0.000000439    0.000000502
     28        7          -0.000187330   -0.000258247    0.000436315
     29        6           0.000141043    0.000089791    0.000026244
     30        8          -0.000152077   -0.000174852   -0.000210779
     31        1           0.000024336    0.000019191   -0.000000654
     32        1          -0.000018350   -0.000024309    0.000010693
     33        8          -0.000062115   -0.000990476    0.001843161
     34        8          -0.000297994   -0.000193568    0.000128130
     35       17          -0.001195542   -0.000231315   -0.000409282
     36        1          -0.000460956   -0.000048111   -0.000040724
     37        1          -0.000109835    0.000025494   -0.000386847
     38        1           0.000479194    0.001063064   -0.001298954
     39        1           0.000030883    0.000003675   -0.000071680
     40        1           0.000006468   -0.000004484   -0.000016502
     41        1          -0.000129498    0.000228909    0.000105498
     42        8           0.000106646    0.000295974   -0.000154085
     43        1          -0.000041616    0.000013329    0.000161750
     44        1           0.000044887   -0.000004992    0.000004829
     45        1          -0.000052993   -0.000009598    0.000045689
     46        1           0.000105648   -0.000118555   -0.000046228
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001977361 RMS     0.000374762
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun 14 18:00:59 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001908560 RMS     0.000364256
 Search for a local minimum.
 Step number   1 out of a maximum of  257
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36426D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00085   0.00020   0.00126   0.00185   0.00192
     Eigenvalues ---    0.00212   0.00222   0.00264   0.00309   0.00316
     Eigenvalues ---    0.00376   0.00434   0.00505   0.00614   0.00719
     Eigenvalues ---    0.00810   0.01002   0.01215   0.01374   0.01473
     Eigenvalues ---    0.01729   0.01937   0.01950   0.02032   0.02439
     Eigenvalues ---    0.02940   0.03063   0.03271   0.03376   0.03598
     Eigenvalues ---    0.03696   0.03846   0.03930   0.04219   0.04317
     Eigenvalues ---    0.04453   0.04576   0.04617   0.04649   0.04709
     Eigenvalues ---    0.04762   0.04800   0.04836   0.04861   0.04919
     Eigenvalues ---    0.04932   0.04958   0.05002   0.05017   0.05140
     Eigenvalues ---    0.05336   0.05922   0.05942   0.06136   0.06254
     Eigenvalues ---    0.06581   0.08915   0.09118   0.09566   0.09930
     Eigenvalues ---    0.10117   0.10819   0.12430   0.12596   0.12644
     Eigenvalues ---    0.12964   0.12973   0.13421   0.13554   0.14221
     Eigenvalues ---    0.14262   0.15236   0.15267   0.15450   0.15589
     Eigenvalues ---    0.15901   0.15919   0.16257   0.17181   0.18483
     Eigenvalues ---    0.19235   0.19344   0.19687   0.20193   0.20533
     Eigenvalues ---    0.20863   0.24749   0.25575   0.25717   0.26237
     Eigenvalues ---    0.27303   0.27954   0.30421   0.30582   0.31435
     Eigenvalues ---    0.31490   0.34059   0.34344   0.34835   0.34862
     Eigenvalues ---    0.34990   0.35070   0.35161   0.35185   0.35279
     Eigenvalues ---    0.35292   0.35455   0.35477   0.35790   0.35811
     Eigenvalues ---    0.36062   0.36143   0.36200   0.36271   0.36489
     Eigenvalues ---    0.37889   0.45654   0.46973   0.47306   0.47581
     Eigenvalues ---    0.47777   0.48079   0.55088   0.55214   0.56497
     Eigenvalues ---    0.57086   0.57349   0.58068   0.61887   0.68131
     Eigenvalues ---    0.89071   0.89102
 Eigenvalue     1 is  -8.54D-04 should be greater than     0.000000 Eigenvector:
                         D118      D117      D119       A74       A73
   1                    0.68698  -0.61702  -0.26804   0.15664   0.14128
                         D114      D115      D116       A79       R21
   1                    0.09861   0.09520   0.09489   0.03112  -0.01763
 RFO step:  Lambda=-2.20685595D-03 EMin=-8.53663625D-04
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.666
 Iteration  1 RMS(Cart)=  0.08051548 RMS(Int)=  0.02456826
 Iteration  2 RMS(Cart)=  0.02284497 RMS(Int)=  0.00847334
 Iteration  3 RMS(Cart)=  0.00583064 RMS(Int)=  0.00688225
 Iteration  4 RMS(Cart)=  0.00026287 RMS(Int)=  0.00687885
 Iteration  5 RMS(Cart)=  0.00001583 RMS(Int)=  0.00687884
 Iteration  6 RMS(Cart)=  0.00000106 RMS(Int)=  0.00687884
 Iteration  7 RMS(Cart)=  0.00000007 RMS(Int)=  0.00687884
 ITry= 1 IFail=0 DXMaxC= 7.59D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91541  -0.00033   0.00000   0.00017   0.00017   2.91558
    R2        2.86261   0.00031   0.00000  -0.00037  -0.00037   2.86224
    R3        2.78277   0.00017   0.00000   0.00076   0.00076   2.78353
    R4        2.05410  -0.00021   0.00000  -0.00091  -0.00091   2.05319
    R5        2.88196  -0.00014   0.00000  -0.00023  -0.00023   2.88173
    R6        2.88345  -0.00014   0.00000  -0.00036  -0.00036   2.88309
    R7        2.05610   0.00001   0.00000   0.00006   0.00006   2.05616
    R8        2.05264   0.00000   0.00000   0.00002   0.00002   2.05266
    R9        2.05132  -0.00004   0.00000  -0.00006  -0.00006   2.05126
   R10        2.04677   0.00019   0.00000   0.00012   0.00012   2.04689
   R11        2.05365   0.00004   0.00000  -0.00001  -0.00001   2.05364
   R12        2.05247   0.00001   0.00000   0.00019   0.00019   2.05266
   R13        2.05009   0.00001   0.00000  -0.00005  -0.00005   2.05004
   R14        2.27883   0.00074   0.00000   0.00101   0.00101   2.27984
   R15        2.47433  -0.00023   0.00000  -0.00103  -0.00103   2.47331
   R16        1.90507   0.00007   0.00000   0.00025   0.00025   1.90532
   R17        1.90839   0.00018   0.00000   0.00030   0.00030   1.90869
   R18        3.81768  -0.00003   0.00000  -0.00446  -0.00446   3.81322
   R19        3.81542   0.00046   0.00000   0.00006   0.00006   3.81548
   R20        4.13313  -0.00010   0.00000   0.02206   0.02206   4.15519
   R21        4.46354   0.00045   0.00000   0.03787   0.03787   4.50141
   R22        2.05093  -0.00001   0.00000  -0.00005  -0.00005   2.05088
   R23        2.05212  -0.00003   0.00000   0.00019   0.00019   2.05230
   R24        2.05322  -0.00001   0.00000   0.00019   0.00019   2.05340
   R25        2.88016   0.00006   0.00000   0.00025   0.00025   2.88041
   R26        2.05059   0.00000   0.00000  -0.00015  -0.00015   2.05043
   R27        2.88259   0.00007   0.00000   0.00027   0.00027   2.88287
   R28        2.90720   0.00005   0.00000  -0.00061  -0.00061   2.90659
   R29        2.05475   0.00001   0.00000   0.00000   0.00000   2.05475
   R30        2.05271   0.00004   0.00000   0.00006   0.00006   2.05277
   R31        2.05015  -0.00001   0.00000  -0.00008  -0.00008   2.05008
   R32        2.47721  -0.00010   0.00000  -0.00302  -0.00302   2.47419
   R33        1.81398   0.00001   0.00000   0.00029   0.00029   1.81427
   R34        2.77676   0.00012   0.00000   0.00204   0.00204   2.77880
   R35        2.85904  -0.00008   0.00000  -0.00016  -0.00016   2.85888
   R36        2.05428   0.00000   0.00000   0.00061   0.00061   2.05490
   R37        1.91932  -0.00010   0.00000  -0.00002  -0.00002   1.91930
   R38        1.90646  -0.00006   0.00000   0.00005   0.00005   1.90651
   R39        2.27921   0.00004   0.00000   0.00164   0.00164   2.28085
   R40        1.79939  -0.00007   0.00000  -0.00072  -0.00072   1.79866
   R41        1.80434   0.00075   0.00000   0.00882   0.00882   1.81316
   R42        3.60537  -0.00020   0.00000   0.02641   0.02641   3.63178
   R43        1.80363   0.00008   0.00000   0.00016   0.00016   1.80379
   R44        1.80364   0.00002   0.00000  -0.00009  -0.00009   1.80355
   R45        1.81447   0.00009   0.00000   0.00020   0.00020   1.81467
    A1        2.02971  -0.00086   0.00000  -0.00310  -0.00310   2.02661
    A2        1.96365  -0.00007   0.00000  -0.00097  -0.00098   1.96267
    A3        1.89701   0.00019   0.00000   0.00002   0.00002   1.89703
    A4        1.87809   0.00078   0.00000   0.00016   0.00015   1.87824
    A5        1.82218   0.00015   0.00000   0.00344   0.00344   1.82562
    A6        1.86115  -0.00013   0.00000   0.00112   0.00112   1.86228
    A7        1.97415  -0.00033   0.00000  -0.00094  -0.00094   1.97322
    A8        1.97084   0.00002   0.00000  -0.00008  -0.00008   1.97076
    A9        1.81260   0.00012   0.00000   0.00005   0.00005   1.81265
   A10        1.94777   0.00021   0.00000   0.00034   0.00034   1.94811
   A11        1.86463   0.00010   0.00000   0.00052   0.00052   1.86515
   A12        1.88311  -0.00012   0.00000   0.00018   0.00018   1.88329
   A13        1.94086   0.00002   0.00000   0.00015   0.00015   1.94101
   A14        1.90856   0.00005   0.00000  -0.00008  -0.00008   1.90849
   A15        1.95296  -0.00010   0.00000  -0.00017  -0.00017   1.95279
   A16        1.88191   0.00000   0.00000   0.00016   0.00016   1.88206
   A17        1.89086   0.00002   0.00000   0.00009   0.00009   1.89095
   A18        1.88655   0.00001   0.00000  -0.00015  -0.00015   1.88640
   A19        1.96690  -0.00015   0.00000   0.00005   0.00005   1.96695
   A20        1.94228   0.00004   0.00000   0.00035   0.00035   1.94263
   A21        1.91595   0.00003   0.00000  -0.00008  -0.00008   1.91586
   A22        1.88724   0.00004   0.00000  -0.00019  -0.00019   1.88705
   A23        1.86874   0.00007   0.00000   0.00009   0.00009   1.86883
   A24        1.87922  -0.00001   0.00000  -0.00024  -0.00024   1.87898
   A25        2.14695   0.00108   0.00000   0.00110   0.00110   2.14805
   A26        1.99260  -0.00068   0.00000  -0.00045  -0.00045   1.99215
   A27        2.14252  -0.00038   0.00000  -0.00037  -0.00037   2.14215
   A28        1.90179  -0.00004   0.00000  -0.00094  -0.00095   1.90084
   A29        1.92425  -0.00002   0.00000  -0.00067  -0.00068   1.92356
   A30        1.99666   0.00006   0.00000   0.00040   0.00039   1.99706
   A31        1.86163  -0.00002   0.00000  -0.00043  -0.00042   1.86122
   A32        1.92857  -0.00012   0.00000   0.00502   0.00502   1.93359
   A33        1.84586   0.00014   0.00000  -0.00348  -0.00347   1.84239
   A34        1.49584  -0.00079   0.00000  -0.00527  -0.00557   1.49027
   A35        1.61439  -0.00105   0.00000  -0.00704  -0.00721   1.60718
   A36        1.56798  -0.00001   0.00000  -0.00109  -0.00123   1.56675
   A37        1.60398   0.00191   0.00000   0.01529   0.01528   1.61926
   A38        1.88752  -0.00002   0.00000   0.00053   0.00053   1.88804
   A39        1.94363   0.00006   0.00000   0.00067   0.00067   1.94431
   A40        1.88512  -0.00001   0.00000  -0.00020  -0.00020   1.88491
   A41        1.95239   0.00000   0.00000  -0.00008  -0.00008   1.95231
   A42        1.87546  -0.00002   0.00000  -0.00108  -0.00108   1.87438
   A43        1.91716  -0.00001   0.00000   0.00010   0.00010   1.91726
   A44        1.88256  -0.00003   0.00000   0.00037   0.00037   1.88293
   A45        1.88511   0.00003   0.00000   0.00014   0.00014   1.88525
   A46        1.84226  -0.00002   0.00000  -0.00044  -0.00044   1.84182
   A47        1.94578  -0.00001   0.00000   0.00068   0.00068   1.94646
   A48        1.93357   0.00013   0.00000  -0.00070  -0.00070   1.93288
   A49        1.96889  -0.00010   0.00000  -0.00007  -0.00007   1.96882
   A50        1.95747   0.00002   0.00000   0.00068   0.00068   1.95815
   A51        1.95755   0.00001   0.00000  -0.00002  -0.00002   1.95753
   A52        1.91516  -0.00001   0.00000  -0.00045  -0.00045   1.91470
   A53        1.88777  -0.00001   0.00000  -0.00003  -0.00003   1.88775
   A54        1.86532   0.00000   0.00000  -0.00024  -0.00024   1.86509
   A55        1.87652  -0.00001   0.00000   0.00002   0.00002   1.87654
   A56        1.91742   0.00005   0.00000   0.00184   0.00184   1.91927
   A57        2.00282  -0.00010   0.00000   0.00026   0.00026   2.00308
   A58        1.97766   0.00011   0.00000   0.00165   0.00165   1.97931
   A59        1.88922   0.00006   0.00000  -0.00067  -0.00067   1.88856
   A60        1.89673  -0.00001   0.00000  -0.00060  -0.00061   1.89612
   A61        1.86277   0.00006   0.00000   0.00046   0.00046   1.86322
   A62        1.82236  -0.00013   0.00000  -0.00132  -0.00132   1.82104
   A63        1.98387   0.00042   0.00000  -0.00655  -0.00656   1.97731
   A64        1.89426   0.00013   0.00000   0.01644   0.01646   1.91072
   A65        1.88055  -0.00041   0.00000  -0.00715  -0.00717   1.87338
   A66        1.90488  -0.00045   0.00000  -0.00417  -0.00422   1.90066
   A67        1.92456   0.00002   0.00000   0.00116   0.00115   1.92571
   A68        1.87225   0.00029   0.00000   0.00091   0.00096   1.87320
   A69        1.98294  -0.00001   0.00000   0.00222   0.00222   1.98516
   A70        2.14458   0.00011   0.00000   0.00031   0.00030   2.14488
   A71        2.15502  -0.00011   0.00000  -0.00258  -0.00258   2.15243
   A72        1.86947   0.00021   0.00000   0.00640  -0.03595   1.83353
   A73        2.49031   0.00095   0.00000   0.03200  -0.03559   2.45472
   A74        1.84871  -0.00163   0.00000  -0.24983  -0.29259   1.55612
   A75        2.13167  -0.00005   0.00000  -0.02044  -0.02063   2.11105
   A76        2.10602   0.00000   0.00000   0.04298   0.04280   2.14882
   A77        1.87443   0.00017   0.00000  -0.00061  -0.00083   1.87360
   A78        1.91676   0.00006   0.00000   0.00037   0.00037   1.91714
   A79        2.84922  -0.00133   0.00000  -0.11799  -0.11799   2.73123
   A80        3.21837   0.00086   0.00000   0.00825   0.00807   3.22643
   A81        3.17196   0.00189   0.00000   0.01420   0.01405   3.18601
   A82        3.10540   0.00109   0.00000   0.01658   0.01672   3.12213
   A83        3.17038  -0.00055   0.00000  -0.04172  -0.04180   3.12858
    D1       -1.36131   0.00029   0.00000   0.00429   0.00430  -1.35701
    D2        0.87187   0.00031   0.00000   0.00388   0.00389   0.87575
    D3        2.90706   0.00025   0.00000   0.00409   0.00409   2.91115
    D4        2.74462  -0.00001   0.00000   0.00757   0.00756   2.75219
    D5       -1.30539   0.00001   0.00000   0.00716   0.00716  -1.29823
    D6        0.72981  -0.00005   0.00000   0.00736   0.00736   0.73716
    D7        0.68754   0.00007   0.00000   0.00675   0.00675   0.69429
    D8        2.92071   0.00009   0.00000   0.00634   0.00634   2.92705
    D9       -1.32728   0.00003   0.00000   0.00654   0.00654  -1.32074
   D10       -2.40950   0.00034   0.00000   0.02034   0.02034  -2.38916
   D11        0.78147  -0.00012   0.00000   0.01394   0.01394   0.79540
   D12       -0.18920   0.00025   0.00000   0.01676   0.01676  -0.17245
   D13        3.00177  -0.00021   0.00000   0.01036   0.01036   3.01212
   D14        1.78398   0.00050   0.00000   0.01965   0.01965   1.80363
   D15       -1.30824   0.00004   0.00000   0.01325   0.01325  -1.29499
   D16       -1.31917  -0.00017   0.00000  -0.00397  -0.00397  -1.32314
   D17        0.71836  -0.00022   0.00000  -0.00542  -0.00542   0.71294
   D18        2.79583  -0.00001   0.00000  -0.01012  -0.01012   2.78571
   D19        2.70576   0.00040   0.00000   0.00072   0.00072   2.70648
   D20       -1.53989   0.00035   0.00000  -0.00073  -0.00073  -1.54062
   D21        0.53757   0.00055   0.00000  -0.00543  -0.00543   0.53215
   D22        0.75897  -0.00006   0.00000  -0.00378  -0.00378   0.75519
   D23        2.79651  -0.00011   0.00000  -0.00524  -0.00523   2.79127
   D24       -1.40921   0.00009   0.00000  -0.00993  -0.00993  -1.41915
   D25       -0.89787  -0.00004   0.00000  -0.00170  -0.00170  -0.89957
   D26       -2.97419  -0.00008   0.00000  -0.00194  -0.00194  -2.97612
   D27        1.21934  -0.00006   0.00000  -0.00159  -0.00159   1.21775
   D28        3.14019   0.00004   0.00000  -0.00109  -0.00109   3.13910
   D29        1.06387  -0.00001   0.00000  -0.00133  -0.00133   1.06255
   D30       -1.02579   0.00001   0.00000  -0.00098  -0.00098  -1.02676
   D31        1.08568   0.00000   0.00000  -0.00181  -0.00181   1.08387
   D32       -0.99063  -0.00004   0.00000  -0.00205  -0.00205  -0.99268
   D33       -3.08029  -0.00002   0.00000  -0.00170  -0.00170  -3.08199
   D34        0.92270   0.00011   0.00000   0.00193   0.00193   0.92463
   D35       -1.20072   0.00014   0.00000   0.00188   0.00188  -1.19883
   D36        3.00386   0.00012   0.00000   0.00202   0.00202   3.00588
   D37       -3.11360  -0.00015   0.00000   0.00086   0.00086  -3.11274
   D38        1.04617  -0.00012   0.00000   0.00082   0.00082   1.04699
   D39       -1.03244  -0.00014   0.00000   0.00096   0.00096  -1.03148
   D40       -1.07025   0.00002   0.00000   0.00180   0.00180  -1.06845
   D41        3.08951   0.00005   0.00000   0.00176   0.00176   3.09127
   D42        1.01091   0.00003   0.00000   0.00190   0.00190   1.01281
   D43        3.08243   0.00037   0.00000   0.00744   0.00744   3.08986
   D44       -0.00993  -0.00013   0.00000   0.00101   0.00101  -0.00892
   D45       -1.93711   0.00025   0.00000   0.02513   0.02512  -1.91199
   D46        1.23223  -0.00033   0.00000  -0.01667  -0.01655   1.21568
   D47        2.19223   0.00035   0.00000   0.02212   0.02210   2.21434
   D48       -0.92162  -0.00023   0.00000  -0.01968  -0.01956  -0.94117
   D49        0.18401   0.00036   0.00000   0.02208   0.02205   0.20606
   D50       -2.92984  -0.00023   0.00000  -0.01971  -0.01961  -2.94945
   D51        2.49056   0.00033   0.00000   0.02069   0.02071   2.51127
   D52        0.34247   0.00016   0.00000   0.01532   0.01522   0.35769
   D53       -1.68069   0.00035   0.00000   0.01457   0.01453  -1.66616
   D54        0.30663   0.00014   0.00000   0.01498   0.01500   0.32163
   D55       -1.84145  -0.00003   0.00000   0.00961   0.00950  -1.83195
   D56        2.41857   0.00017   0.00000   0.00886   0.00881   2.42738
   D57       -1.68336   0.00001   0.00000   0.01267   0.01272  -1.67064
   D58        2.45174  -0.00016   0.00000   0.00730   0.00722   2.45896
   D59        0.42858   0.00003   0.00000   0.00655   0.00653   0.43511
   D60       -1.88703  -0.00035   0.00000  -0.00797  -0.00803  -1.89505
   D61        2.27319  -0.00015   0.00000  -0.01015  -0.01011   2.26309
   D62        0.25115  -0.00034   0.00000  -0.01597  -0.01594   0.23521
   D63        1.22578   0.00020   0.00000   0.03375   0.03377   1.25955
   D64       -0.89718   0.00040   0.00000   0.03157   0.03169  -0.86549
   D65       -2.91923   0.00021   0.00000   0.02575   0.02586  -2.89337
   D66        1.82400  -0.00083   0.00000  -0.06647  -0.06644   1.75756
   D67       -1.98897  -0.00056   0.00000  -0.02792  -0.02779  -2.01676
   D68       -1.35162   0.00023   0.00000  -0.05291  -0.05303  -1.40466
   D69        1.11859   0.00051   0.00000  -0.01436  -0.01438   1.10421
   D70       -1.04649  -0.00002   0.00000  -0.00599  -0.00599  -1.05247
   D71       -3.11331  -0.00004   0.00000  -0.00678  -0.00678  -3.12008
   D72        0.96179   0.00001   0.00000  -0.00667  -0.00667   0.95512
   D73        3.12221  -0.00003   0.00000  -0.00708  -0.00708   3.11513
   D74        1.05540  -0.00005   0.00000  -0.00788  -0.00788   1.04752
   D75       -1.15269   0.00000   0.00000  -0.00777  -0.00777  -1.16046
   D76        1.04111   0.00000   0.00000  -0.00575  -0.00575   1.03536
   D77       -1.02571  -0.00002   0.00000  -0.00654  -0.00654  -1.03225
   D78        3.04939   0.00003   0.00000  -0.00643  -0.00643   3.04296
   D79       -3.09021  -0.00004   0.00000  -0.00356  -0.00356  -3.09377
   D80        1.06451  -0.00004   0.00000  -0.00401  -0.00401   1.06050
   D81       -1.01988  -0.00003   0.00000  -0.00373  -0.00373  -1.02361
   D82       -1.02491  -0.00006   0.00000  -0.00263  -0.00263  -1.02754
   D83        3.12981  -0.00006   0.00000  -0.00308  -0.00308   3.12672
   D84        1.04541  -0.00005   0.00000  -0.00280  -0.00280   1.04261
   D85        1.16370   0.00002   0.00000  -0.00307  -0.00307   1.16063
   D86       -0.96476   0.00001   0.00000  -0.00353  -0.00353  -0.96829
   D87       -3.04916   0.00003   0.00000  -0.00324  -0.00324  -3.05240
   D88        3.11950   0.00001   0.00000  -0.00671  -0.00672   3.11279
   D89       -0.97095   0.00001   0.00000  -0.00589  -0.00589  -0.97683
   D90        1.04151  -0.00005   0.00000  -0.00699  -0.00699   1.03452
   D91        1.08617  -0.00001   0.00000  -0.00655  -0.00656   1.07962
   D92       -3.00428  -0.00001   0.00000  -0.00573  -0.00573  -3.01000
   D93       -0.99182  -0.00007   0.00000  -0.00683  -0.00683  -0.99865
   D94       -1.10904  -0.00002   0.00000  -0.00685  -0.00685  -1.11589
   D95        1.08370  -0.00001   0.00000  -0.00602  -0.00602   1.07767
   D96        3.09615  -0.00008   0.00000  -0.00713  -0.00713   3.08903
   D97        3.08886  -0.00007   0.00000  -0.00145  -0.00145   3.08741
   D98       -0.01512   0.00009   0.00000   0.00018   0.00018  -0.01494
   D99        2.78179  -0.00032   0.00000  -0.03143  -0.03141   2.75038
   D100      -1.38434  -0.00019   0.00000  -0.01777  -0.01779  -1.40214
   D101       0.66807  -0.00010   0.00000  -0.01848  -0.01848   0.64959
   D102       0.54757  -0.00038   0.00000  -0.03336  -0.03334   0.51422
   D103       2.66461  -0.00026   0.00000  -0.01971  -0.01972   2.64489
   D104      -1.56616  -0.00016   0.00000  -0.02041  -0.02041  -1.58657
   D105      -1.40865  -0.00026   0.00000  -0.03179  -0.03177  -1.44042
   D106       0.70840  -0.00013   0.00000  -0.01813  -0.01815   0.69025
   D107       2.76081  -0.00004   0.00000  -0.01884  -0.01884   2.74197
   D108       0.75768   0.00002   0.00000  -0.00989  -0.00989   0.74779
   D109      -2.42178  -0.00013   0.00000  -0.01145  -0.01145  -2.43324
   D110       3.00605  -0.00003   0.00000  -0.00874  -0.00875   2.99730
   D111      -0.17341  -0.00018   0.00000  -0.01031  -0.01031  -0.18372
   D112      -1.29419  -0.00003   0.00000  -0.00912  -0.00912  -1.30331
   D113       1.80954  -0.00018   0.00000  -0.01068  -0.01068   1.79885
   D114       0.45037   0.00087   0.00000   0.01074   0.01070   0.46106
   D115      -1.72029   0.00055   0.00000   0.01085   0.01086  -1.70943
   D116       2.47778   0.00061   0.00000   0.01124   0.01127   2.48905
   D117      -2.83441   0.00066   0.00000   0.39702   0.34156  -2.49285
   D118       2.76836  -0.00003   0.00000  -0.46026  -0.44575   2.32261
   D119       0.12368   0.00173   0.00000   0.24015   0.22564   0.34932
         Item               Value     Threshold  Converged?
 Maximum Force            0.001909     0.000450     NO 
 RMS     Force            0.000364     0.000300     NO 
 Maximum Displacement     0.759100     0.001800     NO 
 RMS     Displacement     0.091725     0.001200     NO 
 Predicted change in Energy=-1.534250D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun 14 18:00:59 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.942989    0.085065   -0.412775
      2          6           0       -4.287996    0.829434   -0.281307
      3          6           0       -5.484040   -0.020406   -0.696900
      4          1           0       -5.333451   -0.456718   -1.680175
      5          1           0       -6.370560    0.604304   -0.742625
      6          1           0       -5.673588   -0.822100    0.006386
      7          6           0       -4.491302    1.449870    1.097601
      8          1           0       -3.660997    2.082828    1.399199
      9          1           0       -4.627362    0.686079    1.857857
     10          1           0       -5.380375    2.071478    1.092839
     11          6           0       -2.621976   -0.910321    0.682795
     12          8           0       -1.530970   -1.002688    1.189420
     13          7           0       -1.799172    1.006052   -0.527426
     14          1           0       -1.781839    1.391144   -1.459079
     15          1           0       -1.913487    1.784921    0.105398
     16         29           0       -0.016551    0.184860   -0.058703
     17          1           0        4.977231    0.311109   -0.355113
     18          1           0        4.627237   -2.130131   -0.127338
     19          1           0        4.014196   -1.900672    1.506062
     20          6           0        4.664349   -1.481523    0.742947
     21          6           0        4.274146   -0.051491    0.387867
     22          1           0        3.708181    0.537739    2.411535
     23          6           0        4.354491    0.868520    1.602123
     24          1           0        4.092618    1.893932    1.357265
     25          8           0        3.515101    1.956143   -1.447646
     26          6           0        2.897170   -0.016442   -0.296578
     27          1           0        5.676742   -1.501204    1.132803
     28          7           0        1.785564   -0.509634    0.530101
     29          6           0        2.529390    1.347752   -0.837350
     30          8           0        1.420581    1.817209   -0.754046
     31          1           0        3.210674    2.791526   -1.809854
     32          1           0        5.367434    0.874019    1.990479
     33          8           0        1.233400   -3.271234   -0.081035
     34          8           0       -0.099144    1.461104    1.729938
     35         17           0       -0.035487   -1.182431   -2.009159
     36          1           0       -0.359273    1.104193    2.576144
     37          1           0        1.601752   -4.105298   -0.354168
     38          1           0        0.886097   -2.877285   -0.884023
     39          1           0        0.522862    2.165389    1.897171
     40          1           0       -4.209563    1.638954   -1.004098
     41          1           0       -2.960042   -0.506544   -1.323923
     42          8           0       -3.618047   -1.698385    0.998709
     43          1           0       -3.334764   -2.331649    1.662690
     44          1           0        2.939237   -0.652854   -1.177292
     45          1           0        1.781973   -1.524958    0.504729
     46          1           0        1.914541   -0.233564    1.491867
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542859   0.000000
     3  C    2.559061   1.524948   0.000000
     4  H    2.759373   2.168869   1.086221   0.000000
     5  H    3.482334   2.144894   1.085481   1.755097   0.000000
     6  H    2.907717   2.174902   1.083169   1.758888   1.755396
     7  C    2.557578   1.525668   2.523386   3.472799   2.762793
     8  H    2.791030   2.188201   3.484352   4.327695   3.757016
     9  H    2.890346   2.170655   2.785642   3.784471   3.131762
    10  H    3.486196   2.150405   2.754976   3.752810   2.549901
    11  C    1.514634   2.594583   3.299533   3.625118   4.286933
    12  O    2.396671   3.622278   4.488858   4.794947   5.453150
    13  N    1.472983   2.507193   3.828915   3.994953   4.594051
    14  H    2.036876   2.825506   4.034808   4.009666   4.710496
    15  H    2.053750   2.588588   4.080654   4.461992   4.688123
    16  Cu   2.949468   4.325537   5.508436   5.595553   6.404460
    17  H    7.923655   9.280008  10.472102  10.423795  11.358190
    18  H    7.892838   9.394898  10.344722  10.218949  11.349328
    19  H    7.485152   8.920457   9.930001   9.980762  10.916714
    20  C    7.852482   9.302370  10.353638  10.338169  11.328142
    21  C    7.262693   8.633313   9.818344   9.836001  10.724636
    22  H    7.240145   8.442472   9.719610   9.974073  10.560974
    23  C    7.610967   8.845417  10.142602  10.314356  10.981546
    24  H    7.476952   8.605391   9.979813  10.178525  10.749454
    25  O    6.802853   7.969827   9.244182   9.174575  10.002540
    26  C    5.842196   7.234801   8.390766   8.357709   9.299198
    27  H    8.899709  10.330905  11.406298  11.411755  12.372869
    28  N    4.858178   6.272130   7.388641   7.454428   8.329649
    29  C    5.632191   6.859635   8.130599   8.111149   8.931450
    30  O    4.707178   5.812661   7.145200   7.186473   7.884994
    31  H    6.866173   7.900399   9.205633   9.141661   9.885492
    32  H    8.686842   9.919190  11.215012  11.390940  12.055004
    33  O    5.368148   6.880509   7.488069   7.321358   8.560240
    34  O    3.817350   4.689414   6.089460   6.534898   6.795464
    35  Cl   3.550852   5.011676   5.723552   5.357546   6.702960
    36  H    4.080178   4.865736   6.183913   6.730167   6.884743
    37  H    6.182010   7.684140   8.186102   7.947796   9.267632
    38  H    4.864102   6.393298   6.983940   6.721292   8.049877
    39  H    4.655720   5.447467   6.898534   7.346377   7.544851
    40  H    2.090083   1.088073   2.114743   2.472255   2.410140
    41  H    1.086500   2.152986   2.645762   2.400514   3.633665
    42  O    2.372485   2.911553   3.028636   3.414787   3.988853
    43  H    3.209602   3.831477   3.940672   4.322599   4.860187
    44  H    5.977424   7.431882   8.460637   8.290279   9.404345
    45  H    5.075357   6.557860   7.516816   7.519587   8.517830
    46  H    5.227311   6.538010   7.718493   7.914861   8.621941
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783954   0.000000
     8  H    3.798560   1.086740   0.000000
     9  H    2.607132   1.086222   1.759300   0.000000
    10  H    3.104698   1.084836   1.746495   1.752602   0.000000
    11  C    3.126923   3.039235   3.248345   2.819723   4.082650
    12  O    4.312014   3.845392   3.755188   3.589761   4.927245
    13  N    4.317198   3.175729   2.887512   3.713572   4.072519
    14  H    4.710812   3.725754   3.489901   4.426756   4.463697
    15  H    4.576541   2.782419   2.194644   3.412284   3.616140
    16  Cu   5.746327   4.791731   4.360017   5.018366   5.801377
    17  H   10.717033   9.646775   8.990861   9.863369  10.605445
    18  H   10.384403   9.872418   9.422005   9.875203  10.922209
    19  H    9.862327   9.150763   8.648022   9.027267  10.208167
    20  C   10.385100   9.620020   9.080014   9.606113  10.660334
    21  C    9.984827   8.921372   8.279167   9.052166   9.910285
    22  H    9.780158   8.354036   7.597165   8.355228   9.310916
    23  C   10.294024   8.879220   8.109486   8.987344   9.822122
    24  H   10.226460   8.599319   7.756029   8.817457   9.478345
    25  O    9.709009   8.416476   7.721202   8.879139   9.251857
    26  C    8.613870   7.660504   7.091696   7.858352   8.649141
    27  H   11.426286  10.587691  10.005480  10.558620  11.620047
    28  N    7.484041   6.600058   6.094360   6.657198   7.637375
    29  C    8.526958   7.283171   6.622944   7.676005   8.173970
    30  O    7.607328   6.205956   5.525346   6.684242   7.051853
    31  H    9.761513   8.341089   7.617095   8.906167   9.096714
    32  H   11.345379   9.915822   9.128166   9.997443  10.851501
    33  O    7.328873   7.513336   7.403526   7.332677   8.582807
    34  O    6.265627   4.437458   3.630803   4.595844   5.354424
    35  Cl   5.998370   6.036162   5.951734   6.287324   6.984135
    36  H    6.209365   4.402187   3.639274   4.348257   5.324219
    37  H    7.989991   8.372146   8.310459   8.164080   9.433795
    38  H    6.931528   7.181053   7.105764   7.114330   8.225989
    39  H    7.134154   5.127682   4.214199   5.358611   5.958521
    40  H    3.036649   2.128913   2.504752   3.045211   2.440291
    41  H    3.038525   3.469308   3.822510   3.784974   4.283101
    42  O    2.444961   3.268619   3.802606   2.728099   4.162515
    43  H    3.239163   3.994596   4.434351   3.288705   4.888434
    44  H    8.695430   8.050435   7.595088   8.261858   9.043861
    45  H    7.505181   6.968147   6.591064   6.913697   8.036134
    46  H    7.754529   6.635075   6.038285   6.616357   7.660825
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206439   0.000000
    13  N    2.411250   2.656036   0.000000
    14  H    3.254257   3.578814   1.008252   0.000000
    15  H    2.845992   3.015325   1.010036   1.618635   0.000000
    16  Cu   2.921896   2.293806   2.017868   2.555859   2.487064
    17  H    7.766408   6.816768   6.814123   6.933271   7.061600
    18  H    7.395630   6.397538   7.162014   7.432979   7.626459
    19  H    6.759980   5.626322   6.810239   7.295350   7.119190
    20  C    7.308927   6.229815   7.041234   7.392867   7.371841
    21  C    6.955649   5.936887   6.232282   6.493640   6.460572
    22  H    6.719844   5.595997   6.260011   6.771283   6.202973
    23  C    7.258135   6.189539   6.513175   6.877400   6.509033
    24  H    7.307839   6.327979   6.249286   6.534052   6.136151
    25  O    7.100641   6.416512   5.476401   5.327000   5.648967
    26  C    5.676192   4.773813   4.811903   5.022533   5.152563
    27  H    8.331889   7.225153   8.058038   8.409160   8.334612
    28  N    4.428349   3.417192   4.033112   4.505126   4.373595
    29  C    5.826346   5.110665   4.353075   4.356045   4.562789
    30  O    5.083915   4.521120   3.328083   3.306675   3.443210
    31  H    7.344166   6.773100   5.470932   5.197048   5.562236
    32  H    8.290029   7.193866   7.597205   7.954809   7.575955
    33  O    4.584896   3.795010   5.262217   5.720878   5.958386
    34  O    3.617299   2.900441   2.862318   3.606409   2.456792
    35  Cl   3.743071   3.535489   3.177353   3.158421   4.099197
    36  H    3.572515   2.781155   3.422731   4.288247   2.997258
    37  H    5.396577   4.671488   6.141839   6.548312   6.874793
    38  H    4.316299   3.695334   4.734778   5.066365   5.527457
    39  H    4.563410   3.841334   3.551700   4.144336   3.048114
    40  H    3.444539   4.354843   2.537276   2.482390   2.554262
    41  H    2.074666   2.933479   2.066392   2.237778   2.896386
    42  O    1.308818   2.208224   3.598802   4.354029   3.979567
    43  H    1.867735   2.289933   4.277253   5.100608   4.625076
    44  H    5.869694   5.070154   5.062293   5.152271   5.580051
    45  H    4.450196   3.423033   4.505102   5.006091   4.977066
    46  H    4.657529   3.543243   4.405207   5.001098   4.544268
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.004164   0.000000
    18  H    5.189284   2.476698   0.000000
    19  H    4.800506   3.046865   1.759678   0.000000
    20  C    5.032922   2.125361   1.086032   1.086614   0.000000
    21  C    4.320343   1.085278   2.170451   2.176558   1.524248
    22  H    4.483328   3.052243   3.795796   2.619040   2.788523
    23  C    4.725647   2.128212   3.472367   2.791675   2.521289
    24  H    4.670242   2.494015   4.322378   3.798330   3.478212
    25  O    4.187979   2.457151   4.435955   4.883494   4.235211
    26  C    2.930337   2.106507   2.736688   2.836826   2.519920
    27  H    6.056079   2.446976   1.756407   1.750131   1.085042
    28  N    2.019067   3.412325   3.336667   2.802550   3.045862
    29  C    2.905242   2.701686   4.123197   4.271825   3.880746
    30  O    2.283290   3.882943   5.124149   5.065330   4.862577
    31  H    4.502912   3.374828   5.390754   5.801523   5.185452
    32  H    5.801844   2.443549   3.749395   3.124872   2.756673
    33  O    3.675250   5.188889   3.580836   3.482836   3.956441
    34  O    2.198831   5.607095   6.219736   5.317068   5.685426
    35  Cl   2.382042   5.485789   5.116677   5.410414   5.454540
    36  H    2.811592   6.139994   6.529544   5.413087   5.939975
    37  H    4.594743   5.558643   3.620262   3.760415   4.179397
    38  H    3.297371   5.213730   3.889337   4.056018   4.344004
    39  H    2.835296   5.324711   6.276625   5.373567   5.637740
    40  H    4.537567   9.304921   9.646956   9.298391   9.567438
    41  H    3.277646   8.037876   7.850774   7.654567   7.959515
    42  O    4.199464   8.930269   8.333012   7.651761   8.289181
    43  H    4.506278   8.952372   8.163227   7.363252   8.096570
    44  H    3.269510   2.399713   2.476711   3.148488   2.711092
    45  H    2.544724   3.784197   2.976789   2.475207   2.892530
    46  H    2.511665   3.617745   3.684768   2.681045   3.111226
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182370   0.000000
    23  C    1.525547   1.087327   0.000000
    24  H    2.181136   1.760266   1.086279   0.000000
    25  O    2.824155   4.116118   3.344935   2.864424   0.000000
    26  C    1.538101   2.880751   2.551863   2.795321   2.365986
    27  H    2.150320   3.109289   2.753943   3.753237   4.825419
    28  N    2.534396   2.886735   3.106110   3.432758   3.603170
    29  C    2.550139   3.549778   3.084102   2.749242   1.309284
    30  O    3.597059   4.109873   3.880640   3.406362   2.210746
    31  H    3.747492   4.811153   4.080178   3.407953   0.960070
    32  H    2.149469   1.744561   1.084853   1.751097   4.052510
    33  O    4.453397   5.181285   5.450852   6.076411   5.865088
    34  O    4.818170   3.976543   4.494702   4.230495   4.837858
    35  Cl   5.059416   6.042894   6.043150   6.151266   4.772066
    36  H    5.252878   4.110005   4.819110   4.682807   5.650440
    37  H    4.911787   5.800340   6.011947   6.717453   6.449625
    38  H    4.591480   5.521525   5.678180   6.170061   5.530945
    39  H    4.611365   3.613872   4.055897   3.620545   4.492781
    40  H    8.761763   8.693095   8.984930   8.635234   7.743886
    41  H    7.447870   7.714232   7.997183   7.917769   6.928752
    42  O    8.085301   7.789091   8.397289   8.513968   8.379858
    43  H    8.044861   7.641808   8.328828   8.550720   8.659099
    44  H    2.143208   3.858557   3.470255   3.773644   2.685438
    45  H    2.897532   3.406010   3.681149   4.213634   4.351272
    46  H    2.611456   2.158203   2.679571   3.047684   3.999669
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460300   0.000000
    28  N    1.470477   4.060509   0.000000
    29  C    1.512853   4.680159   2.423444   0.000000
    30  O    2.398305   5.717253   2.682619   1.206975   0.000000
    31  H    3.205148   5.759189   4.289986   1.869330   2.295312
    32  H    3.482206   2.544203   4.108162   4.034295   4.898947
    33  O    3.661729   4.934541   2.881807   4.856608   5.136169
    34  O    3.907404   6.518642   2.979185   3.676004   2.933692
    35  Cl   3.590674   6.527106   3.196361   3.788609   3.562764
    36  H    4.484726   6.730884   3.375063   4.478352   3.842712
    37  H    4.289541   5.059440   3.707360   5.552453   5.938755
    38  H    3.545973   5.376939   2.900786   4.533600   4.726609
    39  H    3.900033   6.371079   3.258687   3.488881   2.820652
    40  H    7.331206  10.590844   6.550706   6.747303   5.638512
    41  H    5.966789   9.034318   5.094918   5.814554   4.991437
    42  O    6.852353   9.297847   5.552633   7.102186   6.389000
    43  H    6.930794   9.065189   5.551599   7.360468   6.757731
    44  H    1.087404   3.681056   2.065591   2.070256   2.930302
    45  H    2.039946   3.945158   1.015648   3.257649   3.589596
    46  H    2.052130   3.986226   1.008883   2.881642   3.081200
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.771895   0.000000
    33  O    6.607230   6.210035   0.000000
    34  O    5.025439   5.504183   5.239306   0.000000
    35  Cl   5.135136   7.029769   3.113010   4.579648   0.000000
    36  H    5.901575   5.761177   5.361116   0.954525   5.134052
    37  H    7.230064   6.668683   0.951813   6.182344   3.736669
    38  H    6.196470   6.512866   0.959482   5.159952   2.233333
    39  H    4.621516   5.014601   5.828811   0.954398   5.174849
    40  H    7.552323  10.063374   7.388359   4.939852   5.137439
    41  H    7.013639   9.068522   5.174286   4.624116   3.078862
    42  O    8.641687   9.398922   5.213083   4.785368   4.706188
    43  H    9.008232   9.279656   4.979108   4.985854   5.068372
    44  H    3.512487   4.273437   3.311733   4.706651   3.133918
    45  H    5.102011   4.562684   1.921856   3.735814   3.120916
    46  H    4.661813   3.660305   3.487895   2.642632   4.118269
                   36         37         38         39         40
    36  H    0.000000
    37  H    6.290559   0.000000
    38  H    5.419950   1.516880   0.000000
    39  H    1.537954   6.749374   5.770228   0.000000
    40  H    5.284775   8.196965   6.810036   5.575872   0.000000
    41  H    4.956713   5.890791   4.539461   5.444750   2.503349
    42  O    4.578466   5.905066   5.022130   5.734380   3.936873
    43  H    4.636049   5.619852   4.959751   5.929554   4.862378
    44  H    5.296760   3.792857   3.041296   4.820134   7.509177
    45  H    3.973427   2.725497   2.135418   4.140401   6.941571
    46  H    2.852275   4.300698   3.700244   2.802859   6.873196
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.692225   0.000000
    43  H    3.520125   0.960282   0.000000
    44  H    5.902915   6.987567   7.088508   0.000000
    45  H    5.183419   5.425339   5.307788   2.220140   0.000000
    46  H    5.636023   5.744426   5.655646   2.889675   1.630863
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.68D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.938711   -0.088226    0.415582
      2          6           0       -4.282856   -0.839646    0.320419
      3          6           0       -5.479696    0.027376    0.696335
      4          1           0       -5.328978    0.509808    1.657802
      5          1           0       -6.365383   -0.595582    0.772172
      6          1           0       -5.670760    0.794738   -0.043870
      7          6           0       -4.486330   -1.524740   -1.027508
      8          1           0       -3.655427   -2.170197   -1.299517
      9          1           0       -4.623897   -0.797862   -1.822869
     10          1           0       -5.374603   -2.146537   -0.992732
     11          6           0       -2.619736    0.854728   -0.726000
     12          8           0       -1.529203    0.924432   -1.237247
     13          7           0       -1.793636   -1.001349    0.572716
     14          1           0       -1.775161   -1.342007    1.521496
     15          1           0       -1.907396   -1.809366   -0.022547
     16         29           0       -0.012395   -0.200982    0.064398
     17          1           0        4.981750   -0.306879    0.362656
     18          1           0        4.628474    2.120448    0.020152
     19          1           0        4.014587    1.813370   -1.600129
     20          6           0        4.665808    1.431524   -0.818570
     21          6           0        4.277683    0.019365   -0.396081
     22          1           0        3.711060   -0.665447   -2.389247
     23          6           0        4.358358   -0.956843   -1.565611
     24          1           0        4.097968   -1.969878   -1.272421
     25          8           0        3.522488   -1.900321    1.532737
     26          6           0        2.901231    0.014953    0.290298
     27          1           0        5.677903    1.434040   -1.209688
     28          7           0        1.788419    0.467184   -0.557899
     29          6           0        2.535575   -1.322648    0.895147
     30          8           0        1.427309   -1.796894    0.834938
     31          1           0        3.219383   -2.718052    1.934208
     32          1           0        5.371036   -0.979409   -1.954043
     33          8           0        1.233148    3.253867   -0.077397
     34          8           0       -0.094603   -1.560345   -1.661936
     35         17           0       -0.031720    1.256839    1.948146
     36          1           0       -0.355779   -1.244104   -2.523850
     37          1           0        1.600623    4.100352    0.155778
     38          1           0        0.886910    2.897832    0.743556
     39          1           0        0.528186   -2.270965   -1.796206
     40          1           0       -4.202883   -1.614043    1.080561
     41          1           0       -2.955885    0.545716    1.297797
     42          8           0       -3.617034    1.625759   -1.078011
     43          1           0       -3.335025    2.227322   -1.771361
     44          1           0        2.943099    0.692285    1.139954
     45          1           0        1.783546    1.482569   -0.580485
     46          1           0        1.917077    0.146179   -1.505658
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4867624      0.1536090      0.1437633
 Leave Link  202 at Mon Jun 14 18:01:00 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2618.5833759018 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3141
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.40D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     216
 GePol: Fraction of low-weight points (<1% of avg)   =       6.88%
 GePol: Cavity surface area                          =    411.122 Ang**2
 GePol: Cavity volume                                =    453.765 Ang**3
 Leave Link  301 at Mon Jun 14 18:01:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.53D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   666   666   666   666   666 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Mon Jun 14 18:01:01 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun 14 18:01:01 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22779.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999591    0.028501    0.000566   -0.002060 Ang=   3.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73805977714    
 Leave Link  401 at Mon Jun 14 18:01:08 2021, MaxMem=  4294967296 cpu:       113.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29597643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.11D-14 for   3133.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.64D-15 for   2865   1634.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.11D-14 for   3133.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.23D-11 for   2901   2881.
 E= -3057.92032723498    
 DIIS: error= 9.22D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.92032723498     IErMin= 1 ErrMin= 9.22D-03
 ErrMax= 9.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-01 BMatP= 1.70D-01
 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.22D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.466 Goal=   None    Shift=    0.000
 Gap=     0.465 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.46D-03 MaxDP=3.49D-01              OVMax= 6.39D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.44D-03    CP:  1.01D+00
 E= -3057.96649570896     Delta-E=       -0.046168473975 Rises=F Damp=F
 DIIS: error= 1.54D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96649570896     IErMin= 2 ErrMin= 1.54D-03
 ErrMax= 1.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-03 BMatP= 1.70D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
 Coeff-Com: -0.300D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.295D-01 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.59D-04 MaxDP=6.13D-02 DE=-4.62D-02 OVMax= 2.03D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.44D-04    CP:  1.01D+00  1.03D+00
 E= -3057.96757332988     Delta-E=       -0.001077620918 Rises=F Damp=F
 DIIS: error= 1.63D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96757332988     IErMin= 2 ErrMin= 1.54D-03
 ErrMax= 1.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-03 BMatP= 8.84D-03
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02
 Coeff-Com: -0.673D-01 0.522D+00 0.545D+00
 Coeff-En:   0.000D+00 0.216D+00 0.784D+00
 Coeff:     -0.662D-01 0.517D+00 0.549D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=1.74D-02 DE=-1.08D-03 OVMax= 9.52D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  1.01D+00  1.06D+00  8.40D-01
 E= -3057.96883213839     Delta-E=       -0.001258808512 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96883213839     IErMin= 4 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-05 BMatP= 7.69D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
 Coeff-Com: -0.253D-02-0.241D-01 0.623D-01 0.964D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.253D-02-0.240D-01 0.622D-01 0.964D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.75D-05 MaxDP=6.54D-03 DE=-1.26D-03 OVMax= 1.61D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.59D-05    CP:  1.01D+00  1.06D+00  8.08D-01  1.19D+00
 E= -3057.96885801066     Delta-E=       -0.000025872275 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96885801066     IErMin= 5 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 9.11D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com:  0.267D-02-0.443D-01-0.111D-03 0.500D+00 0.542D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.266D-02-0.442D-01-0.111D-03 0.499D+00 0.543D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=1.62D-03 DE=-2.59D-05 OVMax= 1.03D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  1.01D+00  1.06D+00  8.20D-01  1.21D+00  9.27D-01
 E= -3057.96886377020     Delta-E=       -0.000005759533 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96886377020     IErMin= 6 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 3.28D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com:  0.198D-02-0.195D-01-0.142D-01 0.644D-01 0.297D+00 0.670D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.197D-02-0.195D-01-0.142D-01 0.644D-01 0.297D+00 0.671D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=9.58D-06 MaxDP=1.03D-03 DE=-5.76D-06 OVMax= 8.19D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.00D-06    CP:  1.01D+00  1.06D+00  8.30D-01  1.21D+00  9.00D-01
                    CP:  1.22D+00
 E= -3057.96886766545     Delta-E=       -0.000003895257 Rises=F Damp=F
 DIIS: error= 9.41D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96886766545     IErMin= 7 ErrMin= 9.41D-05
 ErrMax= 9.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 7.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.520D-04 0.279D-02-0.220D-02-0.538D-01-0.271D-01 0.713D-01
 Coeff-Com:  0.101D+01
 Coeff:     -0.520D-04 0.279D-02-0.220D-02-0.538D-01-0.271D-01 0.713D-01
 Coeff:      0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.98D-06 MaxDP=9.56D-04 DE=-3.90D-06 OVMax= 1.14D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.72D-06    CP:  1.01D+00  1.06D+00  8.27D-01  1.22D+00  9.55D-01
                    CP:  1.40D+00  1.32D+00
 E= -3057.96887175238     Delta-E=       -0.000004086925 Rises=F Damp=F
 DIIS: error= 8.62D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96887175238     IErMin= 8 ErrMin= 8.62D-05
 ErrMax= 8.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 2.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-02 0.188D-01 0.117D-01-0.833D-01-0.273D+00-0.554D+00
 Coeff-Com:  0.541D+00 0.134D+01
 Coeff:     -0.177D-02 0.188D-01 0.117D-01-0.833D-01-0.273D+00-0.554D+00
 Coeff:      0.541D+00 0.134D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=9.57D-06 MaxDP=9.91D-04 DE=-4.09D-06 OVMax= 2.15D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.64D-06    CP:  1.01D+00  1.06D+00  8.25D-01  1.23D+00  1.02D+00
                    CP:  1.70D+00  1.93D+00  2.67D+00
 E= -3057.96887867646     Delta-E=       -0.000006924082 Rises=F Damp=F
 DIIS: error= 7.03D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96887867646     IErMin= 9 ErrMin= 7.03D-05
 ErrMax= 7.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 2.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-03 0.398D-02 0.917D-02 0.472D-01-0.646D-01-0.314D+00
 Coeff-Com: -0.127D+01 0.489D+00 0.210D+01
 Coeff:     -0.696D-03 0.398D-02 0.917D-02 0.472D-01-0.646D-01-0.314D+00
 Coeff:     -0.127D+01 0.489D+00 0.210D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.01D-05 MaxDP=2.00D-03 DE=-6.92D-06 OVMax= 4.62D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  1.01D+00  1.06D+00  8.30D-01  1.23D+00  1.06D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  2.85D+00
 E= -3057.96888871726     Delta-E=       -0.000010040799 Rises=F Damp=F
 DIIS: error= 3.57D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96888871726     IErMin=10 ErrMin= 3.57D-05
 ErrMax= 3.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 1.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.726D-03-0.981D-02-0.242D-02 0.776D-01 0.136D+00 0.180D+00
 Coeff-Com: -0.109D+01-0.591D+00 0.122D+01 0.108D+01
 Coeff:      0.726D-03-0.981D-02-0.242D-02 0.776D-01 0.136D+00 0.180D+00
 Coeff:     -0.109D+01-0.591D+00 0.122D+01 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=1.63D-03 DE=-1.00D-05 OVMax= 3.40D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.60D-06    CP:  1.01D+00  1.06D+00  8.34D-01  1.24D+00  1.10D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
 E= -3057.96889178199     Delta-E=       -0.000003064729 Rises=F Damp=F
 DIIS: error= 9.51D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96889178199     IErMin=11 ErrMin= 9.51D-06
 ErrMax= 9.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 5.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-03-0.422D-02-0.292D-02 0.168D-01 0.574D-01 0.135D+00
 Coeff-Com: -0.139D+00-0.292D+00-0.516D-02 0.393D+00 0.840D+00
 Coeff:      0.385D-03-0.422D-02-0.292D-02 0.168D-01 0.574D-01 0.135D+00
 Coeff:     -0.139D+00-0.292D+00-0.516D-02 0.393D+00 0.840D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.54D-06 MaxDP=4.66D-04 DE=-3.06D-06 OVMax= 6.82D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  1.01D+00  1.06D+00  8.34D-01  1.24D+00  1.12D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.18D+00
 E= -3057.96889196563     Delta-E=       -0.000000183646 Rises=F Damp=F
 DIIS: error= 7.72D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96889196563     IErMin=12 ErrMin= 7.72D-06
 ErrMax= 7.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 8.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03 0.154D-02 0.347D-03-0.110D-01-0.260D-01-0.141D-01
 Coeff-Com:  0.152D+00 0.114D+00-0.206D+00-0.174D+00-0.281D-01 0.119D+01
 Coeff:     -0.115D-03 0.154D-02 0.347D-03-0.110D-01-0.260D-01-0.141D-01
 Coeff:      0.152D+00 0.114D+00-0.206D+00-0.174D+00-0.281D-01 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.77D-04 DE=-1.84D-07 OVMax= 1.87D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.18D-07    CP:  1.01D+00  1.06D+00  8.34D-01  1.24D+00  1.12D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.17D+00  1.31D+00
 E= -3057.96889199769     Delta-E=       -0.000000032056 Rises=F Damp=F
 DIIS: error= 6.88D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96889199769     IErMin=13 ErrMin= 6.88D-06
 ErrMax= 6.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.826D-04 0.985D-03 0.539D-03-0.491D-02-0.164D-01-0.206D-01
 Coeff-Com:  0.520D-01 0.746D-01-0.500D-01-0.976D-01-0.149D+00 0.332D+00
 Coeff-Com:  0.878D+00
 Coeff:     -0.826D-04 0.985D-03 0.539D-03-0.491D-02-0.164D-01-0.206D-01
 Coeff:      0.520D-01 0.746D-01-0.500D-01-0.976D-01-0.149D+00 0.332D+00
 Coeff:      0.878D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.31D-07 MaxDP=4.16D-05 DE=-3.21D-08 OVMax= 7.47D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.65D-07    CP:  1.01D+00  1.06D+00  8.35D-01  1.24D+00  1.11D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.17D+00  1.42D+00  1.18D+00
 E= -3057.96889201036     Delta-E=       -0.000000012671 Rises=F Damp=F
 DIIS: error= 6.09D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96889201036     IErMin=14 ErrMin= 6.09D-06
 ErrMax= 6.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-09 BMatP= 8.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.519D-04-0.686D-03-0.168D-03 0.446D-02 0.114D-01 0.598D-02
 Coeff-Com: -0.595D-01-0.533D-01 0.823D-01 0.803D-01 0.246D-01-0.532D+00
 Coeff-Com: -0.390D-01 0.148D+01
 Coeff:      0.519D-04-0.686D-03-0.168D-03 0.446D-02 0.114D-01 0.598D-02
 Coeff:     -0.595D-01-0.533D-01 0.823D-01 0.803D-01 0.246D-01-0.532D+00
 Coeff:     -0.390D-01 0.148D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=4.21D-07 MaxDP=5.70D-05 DE=-1.27D-08 OVMax= 1.12D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.01D+00  1.06D+00  8.35D-01  1.24D+00  1.11D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.17D+00  1.45D+00  1.36D+00  2.01D+00
 E= -3057.96889202549     Delta-E=       -0.000000015125 Rises=F Damp=F
 DIIS: error= 4.79D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96889202549     IErMin=15 ErrMin= 4.79D-06
 ErrMax= 4.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 5.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-04-0.549D-03-0.274D-03 0.291D-02 0.107D-01 0.695D-02
 Coeff-Com: -0.276D-01-0.441D-01 0.369D-01 0.544D-01 0.775D-01-0.337D+00
 Coeff-Com: -0.595D+00 0.371D+00 0.144D+01
 Coeff:      0.447D-04-0.549D-03-0.274D-03 0.291D-02 0.107D-01 0.695D-02
 Coeff:     -0.276D-01-0.441D-01 0.369D-01 0.544D-01 0.775D-01-0.337D+00
 Coeff:     -0.595D+00 0.371D+00 0.144D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.37D-07 MaxDP=6.07D-05 DE=-1.51D-08 OVMax= 1.57D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  1.01D+00  1.06D+00  8.35D-01  1.24D+00  1.11D+00
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.17D+00  1.47D+00  1.59D+00  3.00D+00  1.94D+00
 E= -3057.96889203916     Delta-E=       -0.000000013673 Rises=F Damp=F
 DIIS: error= 3.00D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96889203916     IErMin=16 ErrMin= 3.00D-06
 ErrMax= 3.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 3.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-04 0.266D-03 0.188D-04-0.179D-02-0.299D-02-0.320D-02
 Coeff-Com:  0.307D-01 0.201D-01-0.396D-01-0.365D-01 0.143D-01 0.202D+00
 Coeff-Com: -0.286D+00-0.932D+00 0.828D+00 0.121D+01
 Coeff:     -0.196D-04 0.266D-03 0.188D-04-0.179D-02-0.299D-02-0.320D-02
 Coeff:      0.307D-01 0.201D-01-0.396D-01-0.365D-01 0.143D-01 0.202D+00
 Coeff:     -0.286D+00-0.932D+00 0.828D+00 0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.60D-07 MaxDP=7.85D-05 DE=-1.37D-08 OVMax= 1.65D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.13D-07    CP:  1.01D+00  1.06D+00  8.35D-01  1.24D+00  1.11D+00
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.18D+00  1.44D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00
 E= -3057.96889204656     Delta-E=       -0.000000007401 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96889204656     IErMin=17 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-04 0.195D-03 0.613D-04-0.122D-02-0.329D-02-0.227D-02
 Coeff-Com:  0.163D-01 0.152D-01-0.224D-01-0.239D-01-0.998D-02 0.189D+00
 Coeff-Com:  0.101D+00-0.493D+00-0.234D+00 0.456D+00 0.101D+01
 Coeff:     -0.148D-04 0.195D-03 0.613D-04-0.122D-02-0.329D-02-0.227D-02
 Coeff:      0.163D-01 0.152D-01-0.224D-01-0.239D-01-0.998D-02 0.189D+00
 Coeff:      0.101D+00-0.493D+00-0.234D+00 0.456D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=5.18D-05 DE=-7.40D-09 OVMax= 7.25D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.01D+00  1.06D+00  8.35D-01  1.24D+00  1.11D+00
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.19D+00  1.38D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00  1.52D+00
 E= -3057.96889204798     Delta-E=       -0.000000001424 Rises=F Damp=F
 DIIS: error= 3.35D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96889204798     IErMin=18 ErrMin= 3.35D-07
 ErrMax= 3.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 4.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-05 0.312D-04 0.213D-04-0.242D-03-0.596D-03-0.826D-03
 Coeff-Com:  0.235D-02 0.141D-02-0.238D-02-0.331D-02-0.485D-02 0.553D-01
 Coeff-Com:  0.108D+00-0.462D-01-0.287D+00-0.459D-01 0.460D+00 0.764D+00
 Coeff:     -0.238D-05 0.312D-04 0.213D-04-0.242D-03-0.596D-03-0.826D-03
 Coeff:      0.235D-02 0.141D-02-0.238D-02-0.331D-02-0.485D-02 0.553D-01
 Coeff:      0.108D+00-0.462D-01-0.287D+00-0.459D-01 0.460D+00 0.764D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=2.37D-05 DE=-1.42D-09 OVMax= 1.68D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.00D-08    CP:  1.01D+00  1.06D+00  8.35D-01  1.24D+00  1.11D+00
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.20D+00  1.37D+00  1.63D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.61D+00  1.25D+00
 E= -3057.96889204805     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.96889204805     IErMin=19 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-05-0.164D-04-0.104D-05 0.813D-04 0.451D-03-0.325D-03
 Coeff-Com: -0.108D-02-0.212D-02 0.290D-02 0.222D-02-0.110D-03-0.196D-01
 Coeff-Com:  0.817D-02 0.731D-01-0.190D-01-0.864D-01-0.963D-01 0.159D+00
 Coeff-Com:  0.979D+00
 Coeff:      0.121D-05-0.164D-04-0.104D-05 0.813D-04 0.451D-03-0.325D-03
 Coeff:     -0.108D-02-0.212D-02 0.290D-02 0.222D-02-0.110D-03-0.196D-01
 Coeff:      0.817D-02 0.731D-01-0.190D-01-0.864D-01-0.963D-01 0.159D+00
 Coeff:      0.979D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.78D-08 MaxDP=4.82D-06 DE=-6.55D-11 OVMax= 4.29D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.01D+00  1.06D+00  8.35D-01  1.24D+00  1.11D+00
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.20D+00  1.36D+00  1.63D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.30D+00  1.35D+00
 E= -3057.96889204801     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96889204805     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 1.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-06-0.387D-05-0.507D-06 0.358D-04 0.105D-03-0.933D-05
 Coeff-Com: -0.504D-03-0.283D-03 0.885D-03 0.579D-03-0.696D-04-0.123D-01
 Coeff-Com: -0.100D-01 0.238D-01 0.294D-01-0.138D-01-0.758D-01-0.579D-01
 Coeff-Com:  0.233D+00 0.883D+00
 Coeff:      0.239D-06-0.387D-05-0.507D-06 0.358D-04 0.105D-03-0.933D-05
 Coeff:     -0.504D-03-0.283D-03 0.885D-03 0.579D-03-0.696D-04-0.123D-01
 Coeff:     -0.100D-01 0.238D-01 0.294D-01-0.138D-01-0.758D-01-0.579D-01
 Coeff:      0.233D+00 0.883D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=2.49D-06 DE= 3.64D-11 OVMax= 9.64D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96889204773     Delta-E=        0.000000000280 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96889204805     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 3.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-06-0.131D-05-0.223D-05-0.904D-04 0.180D-03 0.217D-04
 Coeff-Com:  0.415D-03-0.542D-03-0.293D-03 0.129D-03 0.307D-02-0.292D-02
 Coeff-Com: -0.149D-01 0.628D-02 0.193D-01 0.202D-01-0.411D-01-0.227D+00
 Coeff-Com:  0.530D-01 0.118D+01
 Coeff:      0.941D-06-0.131D-05-0.223D-05-0.904D-04 0.180D-03 0.217D-04
 Coeff:      0.415D-03-0.542D-03-0.293D-03 0.129D-03 0.307D-02-0.292D-02
 Coeff:     -0.149D-01 0.628D-02 0.193D-01 0.202D-01-0.411D-01-0.227D+00
 Coeff:      0.530D-01 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=1.83D-06 DE= 2.80D-10 OVMax= 1.18D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00
 E= -3057.96889204780     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 9.70D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.96889204805     IErMin=20 ErrMin= 9.70D-08
 ErrMax= 9.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 1.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.551D-06-0.951D-05-0.150D-04 0.116D-04 0.230D-03-0.856D-04
 Coeff-Com: -0.371D-03-0.118D-03 0.264D-03 0.802D-02 0.716D-02-0.146D-01
 Coeff-Com: -0.213D-01 0.722D-02 0.503D-01 0.444D-01-0.152D+00-0.623D+00
 Coeff-Com: -0.498D-01 0.174D+01
 Coeff:     -0.551D-06-0.951D-05-0.150D-04 0.116D-04 0.230D-03-0.856D-04
 Coeff:     -0.371D-03-0.118D-03 0.264D-03 0.802D-02 0.716D-02-0.146D-01
 Coeff:     -0.213D-01 0.722D-02 0.503D-01 0.444D-01-0.152D+00-0.623D+00
 Coeff:     -0.498D-01 0.174D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=1.96D-06 DE=-6.55D-11 OVMax= 2.04D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.81D-09    CP:  1.00D+00  1.70D+00
 E= -3057.96889204784     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 7.02D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3057.96889204805     IErMin=20 ErrMin= 7.02D-08
 ErrMax= 7.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-13 BMatP= 1.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04 0.522D-04-0.145D-03 0.236D-03-0.209D-03 0.972D-04
 Coeff-Com: -0.703D-04-0.172D-03 0.188D-03 0.355D-02 0.575D-02-0.737D-02
 Coeff-Com: -0.101D-01-0.667D-02 0.302D-01 0.121D+00-0.103D+00-0.785D+00
 Coeff-Com:  0.200D+00 0.155D+01
 Coeff:     -0.127D-04 0.522D-04-0.145D-03 0.236D-03-0.209D-03 0.972D-04
 Coeff:     -0.703D-04-0.172D-03 0.188D-03 0.355D-02 0.575D-02-0.737D-02
 Coeff:     -0.101D-01-0.667D-02 0.302D-01 0.121D+00-0.103D+00-0.785D+00
 Coeff:      0.200D+00 0.155D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.53D-06 DE=-4.64D-11 OVMax= 2.17D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.17D-09    CP:  1.00D+00  1.61D+00  2.18D+00
 E= -3057.96889204794     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 4.23D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3057.96889204805     IErMin=20 ErrMin= 4.23D-08
 ErrMax= 4.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-13 BMatP= 7.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-04-0.237D-04-0.141D-03-0.115D-04 0.302D-03 0.126D-03
 Coeff-Com: -0.251D-03-0.571D-02-0.319D-02 0.128D-01 0.102D-01-0.933D-02
 Coeff-Com: -0.341D-01-0.141D-01 0.154D+00 0.364D+00-0.282D+00-0.109D+01
 Coeff-Com:  0.578D+00 0.132D+01
 Coeff:      0.213D-04-0.237D-04-0.141D-03-0.115D-04 0.302D-03 0.126D-03
 Coeff:     -0.251D-03-0.571D-02-0.319D-02 0.128D-01 0.102D-01-0.933D-02
 Coeff:     -0.341D-01-0.141D-01 0.154D+00 0.364D+00-0.282D+00-0.109D+01
 Coeff:      0.578D+00 0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=9.61D-09 MaxDP=1.80D-06 DE=-9.28D-11 OVMax= 1.96D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.71D-09    CP:  1.00D+00  1.54D+00  3.00D+00  1.81D+00
 E= -3057.96889204778     Delta-E=        0.000000000162 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3057.96889204805     IErMin=20 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-14 BMatP= 3.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.714D-04-0.140D-03-0.376D-04 0.746D-04 0.181D-03 0.114D-03
 Coeff-Com: -0.164D-02-0.153D-02 0.215D-02 0.304D-02-0.480D-03-0.338D-02
 Coeff-Com: -0.577D-02 0.145D-02 0.615D-01 0.150D+00-0.159D+00-0.392D+00
 Coeff-Com:  0.138D+00 0.121D+01
 Coeff:      0.714D-04-0.140D-03-0.376D-04 0.746D-04 0.181D-03 0.114D-03
 Coeff:     -0.164D-02-0.153D-02 0.215D-02 0.304D-02-0.480D-03-0.338D-02
 Coeff:     -0.577D-02 0.145D-02 0.615D-01 0.150D+00-0.159D+00-0.392D+00
 Coeff:      0.138D+00 0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.22D-09 MaxDP=1.67D-06 DE= 1.62D-10 OVMax= 8.41D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.53D-09    CP:  1.00D+00  1.82D+00  3.00D+00  1.80D+00  2.02D+00
 E= -3057.96889204777     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 6.22D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -3057.96889204805     IErMin=20 ErrMin= 6.22D-09
 ErrMax= 6.22D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-14 BMatP= 8.93D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-04 0.846D-05-0.103D-03-0.513D-04 0.120D-03 0.141D-02
 Coeff-Com:  0.193D-03-0.372D-02-0.957D-03 0.321D-02 0.694D-02-0.596D-03
 Coeff-Com: -0.439D-01-0.783D-01 0.107D+00 0.266D+00-0.209D+00-0.368D+00
 Coeff-Com:  0.123D+00 0.120D+01
 Coeff:      0.574D-04 0.846D-05-0.103D-03-0.513D-04 0.120D-03 0.141D-02
 Coeff:      0.193D-03-0.372D-02-0.957D-03 0.321D-02 0.694D-02-0.596D-03
 Coeff:     -0.439D-01-0.783D-01 0.107D+00 0.266D+00-0.209D+00-0.368D+00
 Coeff:      0.123D+00 0.120D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.07D-09 MaxDP=7.89D-07 DE= 9.09D-13 OVMax= 3.36D-07

 Error on total polarization charges =  0.01569
 SCF Done:  E(UBHandHLYP) =  -3057.96889205     A.U. after   26 cycles
            NFock= 26  Conv=0.31D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053188465393D+03 PE=-1.247363520430D+04 EE= 3.743894470960D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Mon Jun 14 18:19:19 2021, MaxMem=  4294967296 cpu:     17357.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.93395049D+02


 **** Warning!!: The largest beta MO coefficient is  0.92249092D+02

 Leave Link  801 at Mon Jun 14 18:19:20 2021, MaxMem=  4294967296 cpu:        15.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Mon Jun 14 18:19:22 2021, MaxMem=  4294967296 cpu:        31.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun 14 18:19:23 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun 14 18:40:47 2021, MaxMem=  4294967296 cpu:     20296.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 1.96D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.59D+01 4.95D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.19D-01 6.76D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.45D-03 4.02D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.42D-05 4.31D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.51D-07 2.87D-05.
    118 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 1.87D-09 2.29D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.57D-11 2.45D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.87D-13 1.80D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 1.01D-14 3.88D-09.
      2 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.94D-15 2.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.02D-14
 Solved reduced A of dimension   995 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.40 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun 14 21:01:13 2021, MaxMem=  4294967296 cpu:    134418.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Mon Jun 14 21:01:38 2021, MaxMem=  4294967296 cpu:       403.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun 14 21:01:38 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun 14 21:15:14 2021, MaxMem=  4294967296 cpu:     12907.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.50405544D-01-2.46541595D+00-2.44632637D+00
 Polarizability= 2.61060873D+02 2.24537850D+00 2.28081580D+02
                -4.87143997D+00-2.07969882D+00 2.20043852D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000081463   -0.000074069   -0.000053454
      2        6           0.000003850    0.000094480    0.000130982
      3        6           0.000069032   -0.000009621   -0.000010781
      4        1          -0.000013877    0.000002402   -0.000011799
      5        1           0.000008866   -0.000019339    0.000029633
      6        1           0.000013582   -0.000048165    0.000041257
      7        6           0.000068657    0.000004960   -0.000030205
      8        1           0.000020269   -0.000057326    0.000020147
      9        1           0.000014806   -0.000017506    0.000020281
     10        1          -0.000009989   -0.000019952    0.000007476
     11        6          -0.000367487   -0.000158299   -0.000336398
     12        8           0.000268182    0.000063456    0.000394888
     13        7           0.000039413   -0.000113598    0.000164651
     14        1           0.000036138   -0.000061797   -0.000022653
     15        1          -0.000005377    0.000112888   -0.000087417
     16       29           0.000492299    0.000678016   -0.000038573
     17        1          -0.000024941   -0.000002665   -0.000011041
     18        1           0.000026810   -0.000013098    0.000037314
     19        1           0.000060685    0.000035301   -0.000032770
     20        6           0.000009944    0.000021333    0.000030276
     21        6           0.000054394    0.000037922    0.000032698
     22        1           0.000000979   -0.000021458    0.000034184
     23        6           0.000035724   -0.000024400    0.000026000
     24        1           0.000052170   -0.000004558    0.000002068
     25        8          -0.000155542   -0.000174239    0.000086924
     26        6           0.000220038    0.000193730   -0.000084784
     27        1           0.000007578    0.000019298   -0.000025415
     28        7           0.000300900   -0.000086247   -0.000506275
     29        6           0.000051569    0.000125656   -0.000169148
     30        8          -0.000085064   -0.000105788   -0.000112340
     31        1           0.000023525    0.000040902   -0.000010984
     32        1          -0.000012267   -0.000035610    0.000001523
     33        8           0.001542837   -0.002786862   -0.001141037
     34        8          -0.000000823   -0.000001270    0.000228225
     35       17          -0.000607236    0.001767398   -0.001301920
     36        1          -0.000308099   -0.000020836   -0.000088028
     37        1           0.001914948   -0.001193661    0.002135103
     38        1          -0.003465239    0.001204662   -0.000571697
     39        1           0.000014069   -0.000023736   -0.000042028
     40        1           0.000017956    0.000018324   -0.000023706
     41        1          -0.000090433    0.000073278   -0.000028929
     42        8           0.000102316    0.000099860   -0.000119975
     43        1          -0.000006270   -0.000036798    0.000072863
     44        1           0.000148412    0.000116230   -0.000045245
     45        1          -0.000356143    0.000505346    0.001378504
     46        1          -0.000029695   -0.000104542    0.000031602
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003465239 RMS     0.000568340
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun 14 21:15:14 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.009852283 RMS     0.000955541
 Search for a local minimum.
 Step number   2 out of a maximum of  257
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95554D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.54D-04 DEPred=-1.53D-03 R= 1.66D-01
 Trust test= 1.66D-01 RLast= 7.08D-01 DXMaxT set to 3.00D-01
 ITU=  0  0
     Eigenvalues ---   -0.00030   0.00099   0.00175   0.00181   0.00205
     Eigenvalues ---    0.00217   0.00262   0.00276   0.00291   0.00317
     Eigenvalues ---    0.00337   0.00429   0.00584   0.00698   0.00718
     Eigenvalues ---    0.00883   0.01175   0.01292   0.01459   0.01818
     Eigenvalues ---    0.01910   0.01936   0.02189   0.02495   0.03002
     Eigenvalues ---    0.03113   0.03222   0.03323   0.03401   0.03637
     Eigenvalues ---    0.03805   0.03903   0.04050   0.04207   0.04331
     Eigenvalues ---    0.04473   0.04569   0.04657   0.04710   0.04721
     Eigenvalues ---    0.04791   0.04848   0.04861   0.04883   0.04920
     Eigenvalues ---    0.04950   0.04970   0.05021   0.05081   0.05269
     Eigenvalues ---    0.05916   0.05932   0.06138   0.06247   0.06427
     Eigenvalues ---    0.07156   0.08804   0.09147   0.09707   0.10027
     Eigenvalues ---    0.10365   0.10913   0.12617   0.12648   0.12965
     Eigenvalues ---    0.13005   0.13312   0.13487   0.13640   0.14266
     Eigenvalues ---    0.14300   0.15273   0.15333   0.15556   0.15613
     Eigenvalues ---    0.15879   0.15942   0.16337   0.17378   0.18824
     Eigenvalues ---    0.19268   0.19467   0.19972   0.20512   0.20594
     Eigenvalues ---    0.24798   0.25536   0.25602   0.26159   0.27186
     Eigenvalues ---    0.27908   0.30472   0.30612   0.31389   0.31585
     Eigenvalues ---    0.34001   0.34291   0.34840   0.34869   0.35000
     Eigenvalues ---    0.35041   0.35169   0.35180   0.35278   0.35296
     Eigenvalues ---    0.35504   0.35528   0.35690   0.35845   0.36071
     Eigenvalues ---    0.36132   0.36204   0.36266   0.36367   0.37915
     Eigenvalues ---    0.39965   0.46888   0.47282   0.47534   0.47957
     Eigenvalues ---    0.48173   0.50284   0.53621   0.55042   0.55113
     Eigenvalues ---    0.57078   0.57323   0.58180   0.65927   0.67706
     Eigenvalues ---    0.88756   0.88863
 Eigenvalue     1 is  -2.95D-04 should be greater than     0.000000 Eigenvector:
                         D119      D114      D115      D116      D118
   1                   -0.45616   0.44730   0.44524   0.44111  -0.42069
                          D64       D65       D63       D69       A83
   1                   -0.04254  -0.04203  -0.04197   0.03532   0.03464
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.40661451D-03 EMin=-2.95250146D-04
 Quintic linear search produced a step of -0.34985.
 Iteration  1 RMS(Cart)=  0.05586559 RMS(Int)=  0.03459529
 Iteration  2 RMS(Cart)=  0.03071314 RMS(Int)=  0.00846394
 Iteration  3 RMS(Cart)=  0.01223030 RMS(Int)=  0.00299245
 Iteration  4 RMS(Cart)=  0.00062311 RMS(Int)=  0.00292497
 Iteration  5 RMS(Cart)=  0.00000306 RMS(Int)=  0.00292497
 Iteration  6 RMS(Cart)=  0.00000009 RMS(Int)=  0.00292497
 ITry= 1 IFail=0 DXMaxC= 8.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91558  -0.00019  -0.00006   0.00034   0.00028   2.91586
    R2        2.86224   0.00003   0.00013   0.00012   0.00025   2.86249
    R3        2.78353   0.00006  -0.00027   0.00119   0.00092   2.78445
    R4        2.05319  -0.00001   0.00032  -0.00072  -0.00040   2.05279
    R5        2.88173  -0.00002   0.00008  -0.00008   0.00000   2.88173
    R6        2.88309  -0.00005   0.00012  -0.00050  -0.00038   2.88271
    R7        2.05616   0.00003  -0.00002   0.00012   0.00010   2.05626
    R8        2.05266   0.00001  -0.00001   0.00002   0.00001   2.05267
    R9        2.05126  -0.00002   0.00002  -0.00006  -0.00004   2.05122
   R10        2.04689   0.00006  -0.00004   0.00008   0.00003   2.04692
   R11        2.05364  -0.00001   0.00000   0.00004   0.00004   2.05368
   R12        2.05266   0.00002  -0.00007   0.00031   0.00025   2.05291
   R13        2.05004   0.00000   0.00002  -0.00007  -0.00005   2.04999
   R14        2.27984   0.00040  -0.00035   0.00128   0.00093   2.28077
   R15        2.47331  -0.00012   0.00036  -0.00093  -0.00057   2.47274
   R16        1.90532   0.00000  -0.00009  -0.00003  -0.00012   1.90520
   R17        1.90869   0.00003  -0.00011  -0.00008  -0.00019   1.90850
   R18        3.81322  -0.00018   0.00156  -0.00213  -0.00057   3.81265
   R19        3.81548   0.00140  -0.00002  -0.00181  -0.00183   3.81365
   R20        4.15519   0.00006  -0.00772   0.01250   0.00479   4.15997
   R21        4.50141   0.00006  -0.01325   0.01155  -0.00170   4.49971
   R22        2.05088  -0.00001   0.00002  -0.00003  -0.00001   2.05087
   R23        2.05230  -0.00003  -0.00007  -0.00020  -0.00027   2.05204
   R24        2.05340  -0.00007  -0.00007  -0.00029  -0.00035   2.05305
   R25        2.88041  -0.00003  -0.00009  -0.00018  -0.00027   2.88014
   R26        2.05043   0.00000   0.00005   0.00005   0.00010   2.05053
   R27        2.88287   0.00002  -0.00010  -0.00003  -0.00012   2.88275
   R28        2.90659   0.00024   0.00021   0.00107   0.00129   2.90788
   R29        2.05475   0.00003   0.00000   0.00013   0.00013   2.05488
   R30        2.05277  -0.00001  -0.00002  -0.00006  -0.00008   2.05269
   R31        2.05008  -0.00001   0.00003  -0.00005  -0.00002   2.05006
   R32        2.47419  -0.00020   0.00106  -0.00087   0.00018   2.47437
   R33        1.81427   0.00003  -0.00010   0.00006  -0.00004   1.81423
   R34        2.77880   0.00051  -0.00071  -0.00074  -0.00145   2.77734
   R35        2.85888   0.00001   0.00006   0.00103   0.00108   2.85996
   R36        2.05490  -0.00003  -0.00022  -0.00015  -0.00036   2.05454
   R37        1.91930   0.00223   0.00001   0.00113   0.00114   1.92044
   R38        1.90651   0.00000  -0.00002   0.00007   0.00005   1.90657
   R39        2.28085   0.00003  -0.00057   0.00044  -0.00013   2.28072
   R40        1.79866   0.00117   0.00025   0.00122   0.00147   1.80014
   R41        1.81316   0.00222  -0.00309   0.00302  -0.00007   1.81309
   R42        3.63178   0.00239  -0.00924   0.05371   0.04447   3.67625
   R43        1.80379   0.00001  -0.00006  -0.00003  -0.00009   1.80370
   R44        1.80355  -0.00001   0.00003  -0.00012  -0.00009   1.80346
   R45        1.81467   0.00007  -0.00007   0.00024   0.00017   1.81484
    A1        2.02661  -0.00026   0.00109  -0.00379  -0.00270   2.02391
    A2        1.96267   0.00015   0.00034  -0.00165  -0.00131   1.96136
    A3        1.89703   0.00005  -0.00001  -0.00006  -0.00006   1.89697
    A4        1.87824   0.00007  -0.00005   0.00272   0.00267   1.88091
    A5        1.82562   0.00008  -0.00120   0.00257   0.00136   1.82698
    A6        1.86228  -0.00008  -0.00039   0.00083   0.00044   1.86272
    A7        1.97322  -0.00006   0.00033  -0.00024   0.00009   1.97330
    A8        1.97076  -0.00010   0.00003  -0.00082  -0.00079   1.96996
    A9        1.81265   0.00006  -0.00002  -0.00036  -0.00038   1.81227
   A10        1.94811   0.00009  -0.00012  -0.00010  -0.00022   1.94790
   A11        1.86515   0.00001  -0.00018   0.00081   0.00063   1.86578
   A12        1.88329   0.00001  -0.00006   0.00087   0.00081   1.88410
   A13        1.94101   0.00002  -0.00005   0.00048   0.00042   1.94144
   A14        1.90849   0.00001   0.00003  -0.00015  -0.00013   1.90836
   A15        1.95279  -0.00003   0.00006  -0.00017  -0.00011   1.95268
   A16        1.88206  -0.00001  -0.00005   0.00006   0.00001   1.88207
   A17        1.89095   0.00000  -0.00003  -0.00005  -0.00008   1.89087
   A18        1.88640   0.00000   0.00005  -0.00017  -0.00012   1.88628
   A19        1.96695  -0.00001  -0.00002   0.00019   0.00017   1.96712
   A20        1.94263  -0.00001  -0.00012  -0.00003  -0.00015   1.94248
   A21        1.91586   0.00000   0.00003   0.00020   0.00023   1.91610
   A22        1.88705  -0.00001   0.00007  -0.00048  -0.00041   1.88664
   A23        1.86883   0.00003  -0.00003   0.00048   0.00045   1.86928
   A24        1.87898   0.00000   0.00009  -0.00038  -0.00030   1.87868
   A25        2.14805   0.00016  -0.00038   0.00211   0.00173   2.14978
   A26        1.99215  -0.00010   0.00016  -0.00103  -0.00087   1.99128
   A27        2.14215  -0.00006   0.00013  -0.00089  -0.00076   2.14139
   A28        1.90084   0.00000   0.00033  -0.00199  -0.00156   1.89927
   A29        1.92356   0.00022   0.00024   0.00121   0.00146   1.92502
   A30        1.99706  -0.00034  -0.00014  -0.00245  -0.00254   1.99451
   A31        1.86122  -0.00005   0.00015  -0.00018  -0.00011   1.86111
   A32        1.93359   0.00009  -0.00176   0.00086  -0.00095   1.93264
   A33        1.84239   0.00011   0.00122   0.00286   0.00404   1.84643
   A34        1.49027  -0.00012   0.00195  -0.00802  -0.00586   1.48441
   A35        1.60718  -0.00192   0.00252  -0.01345  -0.01072   1.59646
   A36        1.56675  -0.00097   0.00043   0.00487   0.00537   1.57212
   A37        1.61926   0.00299  -0.00535   0.01614   0.01086   1.63012
   A38        1.88804  -0.00001  -0.00018  -0.00019  -0.00037   1.88767
   A39        1.94431   0.00007  -0.00024   0.00068   0.00044   1.94475
   A40        1.88491  -0.00002   0.00007   0.00010   0.00017   1.88509
   A41        1.95231   0.00000   0.00003  -0.00008  -0.00006   1.95225
   A42        1.87438   0.00001   0.00038   0.00039   0.00076   1.87514
   A43        1.91726  -0.00006  -0.00003  -0.00088  -0.00092   1.91634
   A44        1.88293   0.00001  -0.00013  -0.00029  -0.00042   1.88252
   A45        1.88525   0.00004  -0.00005  -0.00017  -0.00022   1.88502
   A46        1.84182  -0.00009   0.00015  -0.00089  -0.00074   1.84109
   A47        1.94646  -0.00020  -0.00024  -0.00064  -0.00088   1.94559
   A48        1.93288   0.00015   0.00024   0.00095   0.00119   1.93407
   A49        1.96882   0.00009   0.00002   0.00094   0.00096   1.96979
   A50        1.95815   0.00002  -0.00024   0.00047   0.00024   1.95839
   A51        1.95753   0.00002   0.00001   0.00012   0.00013   1.95766
   A52        1.91470  -0.00003   0.00016  -0.00057  -0.00041   1.91429
   A53        1.88775   0.00001   0.00001   0.00008   0.00009   1.88784
   A54        1.86509  -0.00001   0.00008  -0.00012  -0.00003   1.86505
   A55        1.87654   0.00000  -0.00001  -0.00001  -0.00002   1.87652
   A56        1.91927   0.00006  -0.00065   0.00143   0.00078   1.92005
   A57        2.00308   0.00009  -0.00009   0.00222   0.00213   2.00521
   A58        1.97931   0.00014  -0.00058  -0.00234  -0.00292   1.97639
   A59        1.88856  -0.00007   0.00023  -0.00132  -0.00109   1.88747
   A60        1.89612  -0.00017   0.00021  -0.00158  -0.00137   1.89476
   A61        1.86322   0.00011  -0.00016   0.00111   0.00095   1.86418
   A62        1.82104  -0.00012   0.00046   0.00214   0.00260   1.82365
   A63        1.97731  -0.00242   0.00230   0.00201   0.00435   1.98166
   A64        1.91072   0.00407  -0.00576  -0.00023  -0.00606   1.90466
   A65        1.87338  -0.00033   0.00251  -0.00906  -0.00659   1.86679
   A66        1.90066  -0.00064   0.00148   0.00444   0.00609   1.90675
   A67        1.92571   0.00110  -0.00040   0.00161   0.00123   1.92694
   A68        1.87320  -0.00171  -0.00033   0.00104   0.00053   1.87373
   A69        1.98516  -0.00007  -0.00078  -0.00114  -0.00191   1.98325
   A70        2.14488   0.00010  -0.00011   0.00001  -0.00010   2.14478
   A71        2.15243  -0.00004   0.00090   0.00118   0.00208   2.15452
   A72        1.83353   0.00227   0.01258   0.00956   0.04756   1.88109
   A73        2.45472  -0.00184   0.01245  -0.24609  -0.21158   2.24313
   A74        1.55612   0.00205   0.10236  -0.00390   0.11893   1.67505
   A75        2.11105  -0.00006   0.00722  -0.01276  -0.00554   2.10551
   A76        2.14882   0.00001  -0.01497   0.02928   0.01430   2.16312
   A77        1.87360   0.00012   0.00029   0.00197   0.00227   1.87587
   A78        1.91714   0.00004  -0.00013   0.00020   0.00007   1.91721
   A79        2.73123   0.00985   0.04128   0.02264   0.06392   2.79515
   A80        3.22643   0.00107  -0.00282   0.00269   0.00014   3.22658
   A81        3.18601   0.00202  -0.00491   0.02101   0.01623   3.20223
   A82        3.12213   0.00032  -0.00585   0.04315   0.03725   3.15937
   A83        3.12858   0.00083   0.01462  -0.00678   0.00764   3.13622
    D1       -1.35701   0.00003  -0.00150   0.00556   0.00406  -1.35295
    D2        0.87575   0.00001  -0.00136   0.00451   0.00315   0.87890
    D3        2.91115   0.00001  -0.00143   0.00493   0.00350   2.91465
    D4        2.75219   0.00002  -0.00265   0.00640   0.00376   2.75595
    D5       -1.29823   0.00001  -0.00250   0.00535   0.00284  -1.29539
    D6        0.73716   0.00001  -0.00257   0.00577   0.00319   0.74036
    D7        0.69429   0.00000  -0.00236   0.00640   0.00404   0.69833
    D8        2.92705  -0.00001  -0.00222   0.00535   0.00313   2.93018
    D9       -1.32074  -0.00002  -0.00229   0.00577   0.00348  -1.31726
   D10       -2.38916   0.00012  -0.00712   0.02704   0.01992  -2.36924
   D11        0.79540  -0.00001  -0.00488   0.02224   0.01736   0.81277
   D12       -0.17245   0.00017  -0.00586   0.02422   0.01835  -0.15409
   D13        3.01212   0.00005  -0.00362   0.01942   0.01579   3.02791
   D14        1.80363   0.00015  -0.00687   0.02747   0.02060   1.82423
   D15       -1.29499   0.00003  -0.00464   0.02267   0.01804  -1.27695
   D16       -1.32314  -0.00020   0.00139  -0.01912  -0.01770  -1.34084
   D17        0.71294  -0.00014   0.00190  -0.01982  -0.01792   0.69502
   D18        2.78571  -0.00007   0.00354  -0.01690  -0.01339   2.77232
   D19        2.70648  -0.00002  -0.00025  -0.01507  -0.01529   2.69120
   D20       -1.54062   0.00004   0.00026  -0.01576  -0.01551  -1.55613
   D21        0.53215   0.00011   0.00190  -0.01284  -0.01097   0.52117
   D22        0.75519  -0.00011   0.00132  -0.01961  -0.01825   0.73694
   D23        2.79127  -0.00005   0.00183  -0.02030  -0.01847   2.77280
   D24       -1.41915   0.00002   0.00348  -0.01738  -0.01394  -1.43308
   D25       -0.89957  -0.00006   0.00059  -0.00302  -0.00242  -0.90199
   D26       -2.97612  -0.00007   0.00068  -0.00329  -0.00261  -2.97874
   D27        1.21775  -0.00006   0.00056  -0.00287  -0.00231   1.21544
   D28        3.13910   0.00006   0.00038  -0.00160  -0.00122   3.13788
   D29        1.06255   0.00004   0.00046  -0.00187  -0.00141   1.06114
   D30       -1.02676   0.00005   0.00034  -0.00145  -0.00111  -1.02787
   D31        1.08387  -0.00001   0.00063  -0.00309  -0.00246   1.08142
   D32       -0.99268  -0.00003   0.00072  -0.00336  -0.00265  -0.99533
   D33       -3.08199  -0.00002   0.00059  -0.00294  -0.00235  -3.08433
   D34        0.92463   0.00001  -0.00067   0.00148   0.00081   0.92544
   D35       -1.19883   0.00005  -0.00066   0.00199   0.00133  -1.19750
   D36        3.00588   0.00005  -0.00071   0.00235   0.00164   3.00753
   D37       -3.11274  -0.00008  -0.00030   0.00038   0.00007  -3.11266
   D38        1.04699  -0.00005  -0.00029   0.00088   0.00060   1.04758
   D39       -1.03148  -0.00005  -0.00034   0.00124   0.00091  -1.03057
   D40       -1.06845  -0.00001  -0.00063   0.00184   0.00121  -1.06724
   D41        3.09127   0.00002  -0.00062   0.00235   0.00173   3.09301
   D42        1.01281   0.00002  -0.00066   0.00271   0.00204   1.01485
   D43        3.08986   0.00009  -0.00260   0.00758   0.00498   3.09485
   D44       -0.00892  -0.00003  -0.00035   0.00272   0.00237  -0.00655
   D45       -1.91199   0.00004  -0.00879   0.01104   0.00216  -1.90983
   D46        1.21568   0.00084   0.00579   0.00573   0.01177   1.22745
   D47        2.21434   0.00023  -0.00773   0.01486   0.00691   2.22125
   D48       -0.94117   0.00103   0.00684   0.00956   0.01652  -0.92466
   D49        0.20606   0.00018  -0.00772   0.01309   0.00528   0.21134
   D50       -2.94945   0.00099   0.00686   0.00779   0.01489  -2.93456
   D51        2.51127   0.00022  -0.00725   0.00582  -0.00163   2.50963
   D52        0.35769  -0.00067  -0.00532  -0.00500  -0.01020   0.34750
   D53       -1.66616  -0.00021  -0.00508   0.01062   0.00534  -1.66082
   D54        0.32163   0.00000  -0.00525   0.01016   0.00490   0.32652
   D55       -1.83195  -0.00088  -0.00332  -0.00066  -0.00366  -1.83562
   D56        2.42738  -0.00043  -0.00308   0.01496   0.01187   2.43925
   D57       -1.67064   0.00002  -0.00445  -0.00120  -0.00584  -1.67648
   D58        2.45896  -0.00086  -0.00253  -0.01202  -0.01440   2.44456
   D59        0.43511  -0.00041  -0.00228   0.00360   0.00114   0.43625
   D60       -1.89505  -0.00018   0.00281  -0.00870  -0.00588  -1.90093
   D61        2.26309  -0.00065   0.00354  -0.01560  -0.01226   2.25083
   D62        0.23521  -0.00057   0.00557  -0.01175  -0.00620   0.22901
   D63        1.25955  -0.00101  -0.01181  -0.00192  -0.01352   1.24604
   D64       -0.86549  -0.00148  -0.01109  -0.00883  -0.01989  -0.88539
   D65       -2.89337  -0.00140  -0.00905  -0.00497  -0.01384  -2.90721
   D66        1.75756  -0.00040   0.02324  -0.10431  -0.08110   1.67646
   D67       -2.01676  -0.00021   0.00972  -0.06864  -0.05895  -2.07571
   D68       -1.40466  -0.00003   0.01855  -0.06168  -0.04309  -1.44775
   D69        1.10421   0.00016   0.00503  -0.02602  -0.02095   1.08326
   D70       -1.05247   0.00000   0.00209  -0.00044   0.00166  -1.05082
   D71       -3.12008   0.00005   0.00237   0.00033   0.00270  -3.11739
   D72        0.95512  -0.00003   0.00233  -0.00116   0.00118   0.95630
   D73        3.11513  -0.00004   0.00248  -0.00061   0.00187   3.11700
   D74        1.04752   0.00002   0.00276   0.00015   0.00291   1.05043
   D75       -1.16046  -0.00006   0.00272  -0.00133   0.00139  -1.15907
   D76        1.03536  -0.00001   0.00201  -0.00046   0.00156   1.03692
   D77       -1.03225   0.00004   0.00229   0.00031   0.00260  -1.02965
   D78        3.04296  -0.00004   0.00225  -0.00118   0.00107   3.04404
   D79       -3.09377   0.00003   0.00125  -0.00719  -0.00594  -3.09971
   D80        1.06050  -0.00001   0.00140  -0.00773  -0.00632   1.05418
   D81       -1.02361   0.00000   0.00130  -0.00741  -0.00611  -1.02972
   D82       -1.02754  -0.00005   0.00092  -0.00802  -0.00710  -1.03464
   D83        3.12672  -0.00009   0.00108  -0.00856  -0.00748   3.11924
   D84        1.04261  -0.00008   0.00098  -0.00824  -0.00726   1.03535
   D85        1.16063   0.00005   0.00108  -0.00652  -0.00545   1.15518
   D86       -0.96829   0.00002   0.00123  -0.00706  -0.00583  -0.97412
   D87       -3.05240   0.00003   0.00113  -0.00675  -0.00561  -3.05802
   D88        3.11279   0.00007   0.00235   0.00065   0.00300   3.11579
   D89       -0.97683   0.00003   0.00206  -0.00170   0.00036  -0.97648
   D90        1.03452  -0.00009   0.00244  -0.00123   0.00122   1.03574
   D91        1.07962   0.00004   0.00229   0.00102   0.00331   1.08293
   D92       -3.01000   0.00000   0.00200  -0.00133   0.00067  -3.00933
   D93       -0.99865  -0.00012   0.00239  -0.00086   0.00153  -0.99712
   D94       -1.11589   0.00011   0.00240   0.00039   0.00279  -1.11310
   D95        1.07767   0.00007   0.00211  -0.00196   0.00015   1.07782
   D96        3.08903  -0.00004   0.00249  -0.00149   0.00100   3.09003
   D97        3.08741  -0.00004   0.00051   0.00197   0.00247   3.08989
   D98       -0.01494   0.00006  -0.00006   0.00053   0.00047  -0.01447
   D99        2.75038  -0.00158   0.01099  -0.03132  -0.02037   2.73001
   D100      -1.40214   0.00153   0.00622  -0.02705  -0.02078  -1.42291
   D101       0.64959  -0.00029   0.00647  -0.02221  -0.01575   0.63383
   D102       0.51422  -0.00169   0.01167  -0.02856  -0.01693   0.49729
   D103       2.64489   0.00142   0.00690  -0.02429  -0.01734   2.62755
   D104      -1.58657  -0.00041   0.00714  -0.01944  -0.01231  -1.59889
   D105      -1.44042  -0.00153   0.01111  -0.03084  -0.01976  -1.46019
   D106       0.69025   0.00158   0.00635  -0.02657  -0.02017   0.67008
   D107       2.74197  -0.00025   0.00659  -0.02173  -0.01515   2.72682
   D108       0.74779  -0.00005   0.00346   0.01389   0.01734   0.76513
   D109      -2.43324  -0.00015   0.00401   0.01530   0.01930  -2.41393
   D110       2.99730   0.00004   0.00306   0.01373   0.01679   3.01409
   D111      -0.18372  -0.00006   0.00361   0.01514   0.01875  -0.16497
   D112      -1.30331   0.00004   0.00319   0.01535   0.01854  -1.28477
   D113       1.79885  -0.00006   0.00374   0.01676   0.02050   1.81935
   D114       0.46106  -0.00153  -0.00374   0.41476   0.41111   0.87217
   D115      -1.70943  -0.00075  -0.00380   0.40946   0.40565  -1.30378
   D116       2.48905  -0.00073  -0.00394   0.40450   0.40049   2.88953
   D117      -2.49285   0.00038  -0.11949   0.26599   0.15895  -2.33390
   D118       2.32261   0.00144   0.15594  -0.58467  -0.44297   1.87965
   D119       0.34932  -0.00409  -0.07894  -0.47153  -0.53623  -0.18690
         Item               Value     Threshold  Converged?
 Maximum Force            0.009852     0.000450     NO 
 RMS     Force            0.000956     0.000300     NO 
 Maximum Displacement     0.861716     0.001800     NO 
 RMS     Displacement     0.082017     0.001200     NO 
 Predicted change in Energy=-9.629933D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun 14 21:15:16 2021, MaxMem=  4294967296 cpu:        25.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.956205    0.109286   -0.418804
      2          6           0       -4.304376    0.841459   -0.253798
      3          6           0       -5.501972   -0.015613   -0.649590
      4          1           0       -5.370272   -0.442434   -1.639723
      5          1           0       -6.394732    0.601479   -0.669641
      6          1           0       -5.668401   -0.824808    0.050978
      7          6           0       -4.482869    1.449522    1.133807
      8          1           0       -3.651772    2.087552    1.422328
      9          1           0       -4.595121    0.678601    1.890936
     10          1           0       -5.377595    2.062613    1.153719
     11          6           0       -2.609698   -0.893743    0.662110
     12          8           0       -1.515024   -0.971596    1.164412
     13          7           0       -1.823007    1.042407   -0.546316
     14          1           0       -1.818837    1.423372   -1.479748
     15          1           0       -1.939288    1.822917    0.083963
     16         29           0       -0.029399    0.235619   -0.096156
     17          1           0        4.968612    0.260502   -0.322205
     18          1           0        4.586243   -2.171801   -0.061910
     19          1           0        3.943411   -1.909184    1.554410
     20          6           0        4.613561   -1.509701    0.798344
     21          6           0        4.247446   -0.081204    0.413303
     22          1           0        3.649093    0.550676    2.414838
     23          6           0        4.318524    0.856577    1.614392
     24          1           0        4.081156    1.882517    1.347915
     25          8           0        3.551090    1.895827   -1.483075
     26          6           0        2.883636   -0.039113   -0.298103
     27          1           0        5.617863   -1.533885    1.208495
     28          7           0        1.748231   -0.500134    0.513287
     29          6           0        2.548230    1.322969   -0.866161
     30          8           0        1.451204    1.821191   -0.795938
     31          1           0        3.269649    2.732173   -1.861250
     32          1           0        5.322908    0.849722    2.024331
     33          8           0        1.413026   -3.323702   -0.158635
     34          8           0       -0.117428    1.513739    1.694001
     35         17           0       -0.067489   -1.101124   -2.066311
     36          1           0       -0.432643    1.165810    2.525031
     37          1           0        2.057753   -3.976716   -0.414230
     38          1           0        0.928291   -3.066840   -0.945777
     39          1           0        0.517999    2.197668    1.892136
     40          1           0       -4.247450    1.656597   -0.972359
     41          1           0       -2.986284   -0.473082   -1.335301
     42          8           0       -3.589127   -1.703934    0.972796
     43          1           0       -3.291918   -2.337724    1.630283
     44          1           0        2.934602   -0.691017   -1.166698
     45          1           0        1.712774   -1.515576    0.493561
     46          1           0        1.867598   -0.221774    1.475663
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543006   0.000000
     3  C    2.559256   1.524946   0.000000
     4  H    2.760934   2.169172   1.086225   0.000000
     5  H    3.482619   2.144785   1.085460   1.755087   0.000000
     6  H    2.906756   2.174833   1.083185   1.758853   1.755318
     7  C    2.556861   1.525467   2.523033   3.472672   2.761670
     8  H    2.790541   2.188159   3.484163   4.327844   3.756139
     9  H    2.888782   2.170469   2.785423   3.784591   3.130670
    10  H    3.485892   2.150376   2.754344   3.752150   2.548356
    11  C    1.514764   2.592633   3.294984   3.622553   4.282024
    12  O    2.398309   3.616486   4.483332   4.796470   5.445169
    13  N    1.473469   2.506619   3.829472   3.997922   4.594594
    14  H    2.036180   2.831869   4.040461   4.014912   4.719173
    15  H    2.055097   2.582824   4.075660   4.458089   4.680898
    16  Cu   2.947246   4.320570   5.506221   5.600650   6.401578
    17  H    7.926849   9.291421  10.479339  10.446172  11.373766
    18  H    7.887918   9.389338  10.332792  10.228020  11.342055
    19  H    7.454696   8.880407   9.882230   9.954824  10.868625
    20  C    7.836066   9.282487  10.327285  10.332481  11.304626
    21  C    7.254052   8.627282   9.807405   9.841032  10.718898
    22  H    7.200994   8.394274   9.667129   9.938545  10.506902
    23  C    7.590389   8.822968  10.115754  10.302886  10.956994
    24  H    7.469276   8.600374   9.971422  10.181398  10.745036
    25  O    6.831492   8.020671   9.290115   9.224029  10.062623
    26  C    5.842973   7.241884   8.393004   8.371954   9.307873
    27  H    8.880471  10.306861  11.375780  11.403628  12.344619
    28  N    4.834450   6.246786   7.358837   7.437195   8.301849
    29  C    5.654375   6.896742   8.163606   8.149707   8.974170
    30  O    4.743216   5.863488   7.193185   7.236608   7.941181
    31  H    6.908071   7.970229   9.271450   9.207358   9.967951
    32  H    8.663767   9.893155  11.183768  11.377128  12.025896
    33  O    5.562668   7.074342   7.681256   7.517212   8.753814
    34  O    3.807242   4.666521   6.068332   6.521710   6.769310
    35  Cl   3.538934   5.001005   5.720056   5.360537   6.699518
    36  H    4.018802   4.776757   6.096890   6.656711   6.787555
    37  H    6.468015   7.982308   8.537867   8.316763   9.616111
    38  H    5.045274   6.567682   7.123622   6.858642   8.195088
    39  H    4.666034   5.449737   6.899205   7.356351   7.542968
    40  H    2.089954   1.088127   2.115252   2.472253   2.411583
    41  H    1.086289   2.152913   2.647293   2.403541   3.635285
    42  O    2.371689   2.914642   3.023498   3.404280   3.985467
    43  H    3.209255   3.831714   3.933746   4.313307   4.853453
    44  H    5.991781   7.455513   8.479348   8.322048   9.431547
    45  H    5.027122   6.505402   7.457161   7.474763   8.459705
    46  H    5.193042   6.497289   7.672663   7.882962   8.575906
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783986   0.000000
     8  H    3.798583   1.086761   0.000000
     9  H    2.607223   1.086353   1.759160   0.000000
    10  H    3.104481   1.084809   1.746780   1.752496   0.000000
    11  C    3.119919   3.036801   3.248379   2.814992   4.079580
    12  O    4.302537   3.830256   3.740401   3.569032   4.911822
    13  N    4.316284   3.172291   2.883101   3.709066   4.070140
    14  H    4.713447   3.732081   3.496116   4.429892   4.473090
    15  H    4.573600   2.776941   2.189487   3.409994   3.608848
    16  Cu   5.739730   4.777005   4.342469   4.999059   5.788203
    17  H   10.698748   9.636610   8.982902   9.825365  10.605185
    18  H   10.343348   9.838319   9.392014   9.809987  10.894314
    19  H    9.788927   9.080749   8.583597   8.928404  10.139865
    20  C   10.331814   9.571551   9.035780   9.527972  10.616540
    21  C    9.950288   8.892730   8.253440   8.997316   9.888659
    22  H    9.710586   8.281170   7.526598   8.261834   9.238910
    23  C   10.247438   8.834425   8.067081   8.919710   9.781690
    24  H   10.201250   8.577637   7.736003   8.776222   9.462458
    25  O    9.734176   8.461192   7.769127   8.900918   9.311386
    26  C    8.595144   7.650608   7.084782   7.825523   8.647137
    27  H   11.367603  10.532383   9.954228  10.472147  11.568833
    28  N    7.438116   6.558415   6.056608   6.597382   7.599685
    29  C    8.542079   7.311105   6.652953   7.684026   8.212533
    30  O    7.642470   6.251022   5.570638   6.714376   7.105768
    31  H    9.808031   8.409346   7.687879   8.952690   9.182221
    32  H   11.291901   9.864383   9.079620   9.920402  10.804158
    33  O    7.512325   7.695171   7.578476   7.504466   8.766253
    34  O    6.243527   4.401707   3.590913   4.559164   5.316251
    35  Cl   5.994120   6.020145   5.931723   6.271099   6.969580
    36  H    6.123451   4.291891   3.525387   4.238594   5.209348
    37  H    8.357296   8.638300   8.529183   8.440764   9.706511
    38  H    7.038222   7.348664   7.290587   7.251438   8.395437
    39  H    7.127185   5.113069   4.197599   5.334001   5.943192
    40  H    3.037053   2.129375   2.505011   3.045621   2.441779
    41  H    3.039610   3.468814   3.821550   3.784618   4.282912
    42  O    2.438441   3.281613   3.818556   2.744354   4.173515
    43  H    3.229673   4.001010   4.444750   3.296133   4.892864
    44  H    8.689781   8.055626   7.602882   8.241463   9.058666
    45  H    7.426627   6.898385   6.528667   6.823241   7.969478
    46  H    7.693156   6.575601   5.983249   6.538338   7.603610
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206930   0.000000
    13  N    2.414095   2.660386   0.000000
    14  H    3.253004   3.580469   1.008189   0.000000
    15  H    2.857261   3.026000   1.009935   1.618436   0.000000
    16  Cu   2.916911   2.292048   2.017568   2.554833   2.489907
    17  H    7.728644   6.765030   6.840153   6.982953   7.094026
    18  H    7.344331   6.337966   7.186394   7.480680   7.652555
    19  H    6.691080   5.552088   6.810030   7.315431   7.120178
    20  C    7.250754   6.163045   7.053423   7.427541   7.386238
    21  C    6.909598   5.879032   6.247701   6.530480   6.481498
    22  H    6.658143   5.527113   6.241323   6.769612   6.187211
    23  C    7.209072   6.129843   6.513186   6.896532   6.514310
    24  H    7.276364   6.284653   6.257238   6.558689   6.151981
    25  O    7.094986   6.395062   5.521482   5.390671   5.710094
    26  C    5.641730   4.728286   4.835678   5.064424   5.183987
    27  H    8.270495   7.155151   8.067415   8.442542   8.345252
    28  N    4.378198   3.360814   4.031864   4.516196   4.379347
    29  C    5.818389   5.089036   4.391893   4.411104   4.614163
    30  O    5.097812   4.521188   3.374799   3.364375   3.502808
    31  H    7.354001   6.765030   5.524446   5.267940   5.634148
    32  H    8.235384   7.128392   7.596673   7.975722   7.579685
    33  O    4.770811   3.982001   5.448405   5.892791   6.146914
    34  O    3.615547   2.900109   2.854851   3.602171   2.450916
    35  Cl   3.734985   3.542556   3.160214   3.127996   4.083788
    36  H    3.528711   2.755238   3.373650   4.245718   2.942887
    37  H    5.696344   4.928244   6.345813   6.732327   7.061181
    38  H    4.452530   3.848731   4.961363   5.290920   5.761345
    39  H    4.566429   3.834971   3.572252   4.174917   3.073791
    40  H    3.443538   4.351935   2.537058   2.491987   2.543833
    41  H    2.075675   2.943075   2.066983   2.231667   2.895189
    42  O    1.308517   2.207926   3.601287   4.350740   3.993829
    43  H    1.867582   2.289256   4.280253   5.097852   4.640220
    44  H    5.841652   5.031100   5.101419   5.211892   5.624839
    45  H    4.370223   3.341352   4.486242   5.000363   4.964963
    46  H    4.599955   3.478684   4.393986   5.003075   4.539820
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.003182   0.000000
    18  H    5.205861   2.475895   0.000000
    19  H    4.807053   3.046352   1.759173   0.000000
    20  C    5.040174   2.124926   1.085890   1.086428   0.000000
    21  C    4.318718   1.085272   2.170531   2.176252   1.524107
    22  H    4.464936   3.052333   3.797948   2.622569   2.790772
    23  C    4.713385   2.127987   3.471704   2.791727   2.520368
    24  H    4.657711   2.491548   4.322061   3.799816   3.477445
    25  O    4.183268   2.455866   4.431348   4.884500   4.234541
    26  C    2.932922   2.106532   2.739163   2.837621   2.521402
    27  H    6.060101   2.446302   1.756447   1.750514   1.085095
    28  N    2.018098   3.412839   3.343596   2.808589   3.051328
    29  C    2.901622   2.698699   4.124771   4.272295   3.880746
    30  O    2.279455   3.877156   5.129450   5.064674   4.861798
    31  H    4.498005   3.371096   5.387021   5.801972   5.183920
    32  H    5.789712   2.445186   3.744953   3.120160   2.751926
    33  O    3.840997   5.051283   3.377208   3.367228   3.801293
    34  O    2.201364   5.612797   6.228237   5.312842   5.685565
    35  Cl   2.381143   5.500749   5.178918   5.463505   5.503218
    36  H    2.810424   6.172511   6.559049   5.435765   5.966908
    37  H    4.711809   5.141555   3.126518   3.421394   3.753486
    38  H    3.541929   5.271076   3.868194   4.084366   4.364385
    39  H    2.846504   5.335154   6.281812   5.358519   5.631571
    40  H    4.536393   9.343852   9.670557   9.283832   9.574881
    41  H    3.283429   8.052632   7.864499   7.644180   7.961449
    42  O    4.192397   8.875299   8.253859   7.557746   8.206842
    43  H    4.499636   8.876900   8.059558   7.248406   7.992143
    44  H    3.284815   2.399116   2.478144   3.147388   2.711187
    45  H    2.539609   3.797421   2.999334   2.501213   2.916761
    46  H    2.505678   3.616796   3.682087   2.676294   3.107706
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182531   0.000000
    23  C    1.525483   1.087395   0.000000
    24  H    2.181135   1.760341   1.086235   0.000000
    25  O    2.826626   4.124653   3.356083   2.880217   0.000000
    26  C    1.538782   2.879900   2.553195   2.799302   2.365089
    27  H    2.149571   3.110742   2.750880   3.748694   4.824834
    28  N    2.536055   2.886759   3.107974   3.437465   3.602276
    29  C    2.548738   3.545884   3.082954   2.750471   1.309380
    30  O    3.591704   4.093166   3.868035   3.393599   2.210713
    31  H    3.747635   4.815374   4.086329   3.417484   0.960052
    32  H    2.149105   1.744586   1.084842   1.751043   4.066395
    33  O    4.344518   5.160771   5.390758   6.040970   5.793871
    34  O    4.820389   3.953957   4.485072   4.228933   4.868041
    35  Cl   5.080097   6.051621   6.051221   6.145755   4.734553
    36  H    5.283717   4.129298   4.847523   4.719496   5.698067
    37  H    4.544732   5.570751   5.708512   6.444372   6.152987
    38  H    4.666681   5.637634   5.782849   6.300612   5.638779
    39  H    4.613997   3.576247   4.039759   3.618229   4.547834
    40  H    8.780846   8.663229   8.983719   8.648721   7.818905
    41  H    7.452385   7.690244   7.989299   7.918157   6.954914
    42  O    8.022353   7.717161   8.336594   8.475646   8.364943
    43  H    7.963349   7.558837   8.253644   8.500140   8.628019
    44  H    2.142857   3.857421   3.470554   3.776366   2.678043
    45  H    2.913490   3.421992   3.697743   4.229206   4.350191
    46  H    2.609989   2.156954   2.681254   3.056828   4.009053
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.461240   0.000000
    28  N    1.469707   4.065220   0.000000
    29  C    1.513425   4.678511   2.422103   0.000000
    30  O    2.400090   5.712735   2.681575   1.206906   0.000000
    31  H    3.205068   5.756448   4.289632   1.869893   2.295979
    32  H    3.483357   2.536566   4.108976   4.034569   4.887510
    33  O    3.601481   4.770025   2.921708   4.835373   5.184355
    34  O    3.922526   6.512856   2.988386   3.700885   2.958872
    35  Cl   3.600495   6.575322   3.211285   3.762788   3.529901
    36  H    4.518809   6.755016   3.402748   4.517797   3.873917
    37  H    4.024958   4.612488   3.611470   5.341487   5.842032
    38  H    3.661964   5.383579   3.064171   4.679846   4.918204
    39  H    3.923847   6.356136   3.269989   3.534846   2.870252
    40  H    7.360872  10.595268   6.542692   6.804693   5.703759
    41  H    5.976627   9.034797   5.082680   5.837529   5.024530
    42  O    6.803195   9.211576   5.490689   7.085976   6.399989
    43  H    6.865840   8.955907   5.479737   7.330773   6.758722
    44  H    1.087213   3.681285   2.065493   2.072618   2.940939
    45  H    2.043916   3.970036   1.016252   3.256404   3.586814
    46  H    2.052303   3.982148   1.008911   2.886803   3.083385
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.780923   0.000000
    33  O    6.558930   6.121272   0.000000
    34  O    5.059316   5.490654   5.401424   0.000000
    35  Cl   5.086522   7.042409   3.281920   4.580387   0.000000
    36  H    5.949783   5.785929   5.546555   0.954477   5.133492
    37  H    6.969344   6.316828   0.952591   6.270658   3.938915
    38  H    6.320490   6.593455   0.959448   5.389217   2.472086
    39  H    4.684568   4.992151   5.957538   0.954350   5.185954
    40  H    7.645506  10.060961   7.583305   4.918024   5.125801
    41  H    7.048900   9.059780   5.372570   4.621089   3.073789
    42  O    8.646020   9.330125   5.378226   4.788136   4.690574
    43  H    8.997156   9.194037   5.129219   4.991514   5.058748
    44  H    3.508973   4.273236   3.203500   4.728576   3.160702
    45  H    5.100231   4.579405   1.945387   3.737304   3.145481
    46  H    4.671888   3.659003   3.535466   2.645752   4.130786
                   36         37         38         39         40
    36  H    0.000000
    37  H    6.425488   0.000000
    38  H    5.640388   1.544701   0.000000
    39  H    1.539158   6.768544   5.994758   0.000000
    40  H    5.198592   8.473565   7.007129   5.586375   0.000000
    41  H    4.910113   6.210164   4.712028   5.461617   2.501560
    42  O    4.539631   6.243126   5.093673   5.739004   3.938298
    43  H    4.609857   5.956955   4.997786   5.929065   4.862241
    44  H    5.330573   3.482943   3.117470   4.851900   7.558500
    45  H    3.989926   2.645810   2.256885   4.143872   6.909115
    46  H    2.884037   4.208022   3.852281   2.801529   6.849445
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.684349   0.000000
    43  H    3.516388   0.960370   0.000000
    44  H    5.927294   6.939918   7.021702   0.000000
    45  H    5.149046   5.326847   5.197597   2.220184   0.000000
    46  H    5.614699   5.676752   5.578688   2.888037   1.631692
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.78D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.952059   -0.066326    0.411743
      2          6           0       -4.307360   -0.793748    0.289740
      3          6           0       -5.495877    0.094479    0.641794
      4          1           0       -5.357325    0.572714    1.607185
      5          1           0       -6.394183   -0.512311    0.697253
      6          1           0       -5.656981    0.866319   -0.100903
      7          6           0       -4.495548   -1.473907   -1.062672
      8          1           0       -3.671188   -2.134238   -1.318491
      9          1           0       -4.602996   -0.743831   -1.859922
     10          1           0       -5.395903   -2.078833   -1.047327
     11          6           0       -2.599611    0.873823   -0.722458
     12          8           0       -1.505772    0.914353   -1.230940
     13          7           0       -1.827073   -1.001732    0.586486
     14          1           0       -1.823607   -1.331942    1.539059
     15          1           0       -1.952372   -1.813909   -0.000571
     16         29           0       -0.027506   -0.237049    0.089093
     17          1           0        4.970719   -0.296211    0.303735
     18          1           0        4.609853    2.122013   -0.086168
     19          1           0        3.959828    1.778797   -1.684405
     20          6           0        4.628545    1.414360   -0.909597
     21          6           0        4.250521    0.012116   -0.447307
     22          1           0        3.640445   -0.720953   -2.410432
     23          6           0        4.309432   -0.989553   -1.596344
     24          1           0        4.063479   -1.997417   -1.274437
     25          8           0        3.541757   -1.853451    1.554473
     26          6           0        2.888510    0.021050    0.268720
     27          1           0        5.631799    1.407099   -1.322950
     28          7           0        1.754957    0.448283   -0.563488
     29          6           0        2.542347   -1.305316    0.910110
     30          8           0        1.440602   -1.796371    0.869534
     31          1           0        3.253802   -2.665583    1.977820
     32          1           0        5.312609   -1.014107   -2.008552
     33          8           0        1.447614    3.306910   -0.043710
     34          8           0       -0.132566   -1.608767   -1.629440
     35         17           0       -0.047487    1.204063    1.984519
     36          1           0       -0.447060   -1.303141   -2.477209
     37          1           0        2.099049    3.966707    0.174759
     38          1           0        0.962897    3.097292    0.757321
     39          1           0        0.495981   -2.308245   -1.792048
     40          1           0       -4.255755   -1.569535    1.050997
     41          1           0       -2.974074    0.564767    1.295632
     42          8           0       -3.572505    1.675197   -1.073873
     43          1           0       -3.271470    2.269900   -1.765261
     44          1           0        2.948029    0.718244    1.100832
     45          1           0        1.728855    1.463601   -0.598367
     46          1           0        1.868902    0.117445   -1.509778
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4819205      0.1532035      0.1437591
 Leave Link  202 at Mon Jun 14 21:15:16 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2614.6518785469 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3148
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     233
 GePol: Fraction of low-weight points (<1% of avg)   =       7.40%
 GePol: Cavity surface area                          =    411.695 Ang**2
 GePol: Cavity volume                                =    455.605 Ang**3
 Leave Link  301 at Mon Jun 14 21:15:16 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.47D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   666   666   666   666   666 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Mon Jun 14 21:15:18 2021, MaxMem=  4294967296 cpu:        21.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun 14 21:15:18 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22779.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.000750   -0.000461    0.004603 Ang=   0.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73759920738    
 Leave Link  401 at Mon Jun 14 21:15:27 2021, MaxMem=  4294967296 cpu:       136.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29729712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   3144.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.21D-15 for   2967    985.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   3144.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.32D-11 for   2338   2249.
 E= -3057.93768688061    
 DIIS: error= 6.88D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.93768688061     IErMin= 1 ErrMin= 6.88D-03
 ErrMax= 6.88D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-02 BMatP= 9.92D-02
 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.460 Goal=   None    Shift=    0.000
 Gap=     0.459 Goal=   None    Shift=    0.000
 GapD=    0.459 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.21D-03 MaxDP=2.45D-01              OVMax= 5.60D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.21D-03    CP:  1.00D+00
 E= -3057.96841089665     Delta-E=       -0.030724016043 Rises=F Damp=F
 DIIS: error= 1.53D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96841089665     IErMin= 2 ErrMin= 1.53D-03
 ErrMax= 1.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 9.92D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02
 Coeff-Com: -0.112D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.111D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.31D-04 MaxDP=7.57D-02 DE=-3.07D-02 OVMax= 1.36D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.44D-04    CP:  9.97D-01  1.05D+00
 E= -3057.96940826828     Delta-E=       -0.000997371631 Rises=F Damp=F
 DIIS: error= 3.23D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96940826828     IErMin= 3 ErrMin= 3.23D-04
 ErrMax= 3.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-04 BMatP= 2.32D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03
 Coeff-Com: -0.500D-01 0.400D+00 0.650D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.498D-01 0.399D+00 0.651D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.28D-05 MaxDP=1.24D-02 DE=-9.97D-04 OVMax= 2.82D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.57D-05    CP:  9.98D-01  1.06D+00  9.40D-01
 E= -3057.96949826696     Delta-E=       -0.000089998681 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96949826696     IErMin= 4 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 5.92D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
 Coeff-Com: -0.361D-03-0.463D-01 0.328D+00 0.718D+00
 Coeff-En:   0.000D+00 0.000D+00 0.985D-01 0.901D+00
 Coeff:     -0.360D-03-0.463D-01 0.328D+00 0.719D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.51D-05 MaxDP=5.75D-03 DE=-9.00D-05 OVMax= 1.34D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  9.98D-01  1.06D+00  9.48D-01  1.08D+00
 E= -3057.96952779367     Delta-E=       -0.000029526711 Rises=F Damp=F
 DIIS: error= 6.56D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96952779367     IErMin= 5 ErrMin= 6.56D-05
 ErrMax= 6.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.60D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-02-0.481D-01 0.923D-01 0.299D+00 0.654D+00
 Coeff:      0.325D-02-0.481D-01 0.923D-01 0.299D+00 0.654D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=2.82D-03 DE=-2.95D-05 OVMax= 3.50D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  9.98D-01  1.06D+00  9.76D-01  1.03D+00  8.18D-01
 E= -3057.96952955292     Delta-E=       -0.000001759250 Rises=F Damp=F
 DIIS: error= 3.30D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96952955292     IErMin= 6 ErrMin= 3.30D-05
 ErrMax= 3.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-02-0.184D-01 0.468D-03 0.513D-01 0.328D+00 0.637D+00
 Coeff:      0.174D-02-0.184D-01 0.468D-03 0.513D-01 0.328D+00 0.637D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.91D-06 MaxDP=6.35D-04 DE=-1.76D-06 OVMax= 1.90D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.72D-06    CP:  9.98D-01  1.06D+00  9.84D-01  1.02D+00  7.73D-01
                    CP:  1.04D+00
 E= -3057.96952997268     Delta-E=       -0.000000419758 Rises=F Damp=F
 DIIS: error= 2.22D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96952997268     IErMin= 7 ErrMin= 2.22D-05
 ErrMax= 2.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-03-0.254D-02-0.105D-01-0.128D-01 0.607D-01 0.290D+00
 Coeff-Com:  0.675D+00
 Coeff:      0.396D-03-0.254D-02-0.105D-01-0.128D-01 0.607D-01 0.290D+00
 Coeff:      0.675D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.04D-06 MaxDP=5.56D-04 DE=-4.20D-07 OVMax= 1.85D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  9.98D-01  1.06D+00  9.82D-01  1.03D+00  7.96D-01
                    CP:  1.04D+00  1.06D+00
 E= -3057.96953016176     Delta-E=       -0.000000189079 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96953016176     IErMin= 8 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 3.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-03 0.428D-02-0.593D-02-0.223D-01-0.654D-01-0.376D-01
 Coeff-Com:  0.341D+00 0.787D+00
 Coeff:     -0.319D-03 0.428D-02-0.593D-02-0.223D-01-0.654D-01-0.376D-01
 Coeff:      0.341D+00 0.787D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.22D-04 DE=-1.89D-07 OVMax= 2.24D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.36D-07    CP:  9.98D-01  1.06D+00  9.81D-01  1.03D+00  8.05D-01
                    CP:  1.08D+00  1.09D+00  1.21D+00
 E= -3057.96953035100     Delta-E=       -0.000000189241 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96953035100     IErMin= 9 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-08 BMatP= 1.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-03 0.499D-03 0.600D-02 0.976D-02-0.183D-01-0.137D+00
 Coeff-Com: -0.359D+00-0.117D+00 0.161D+01
 Coeff:     -0.126D-03 0.499D-03 0.600D-02 0.976D-02-0.183D-01-0.137D+00
 Coeff:     -0.359D+00-0.117D+00 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=3.56D-04 DE=-1.89D-07 OVMax= 4.20D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.54D-07    CP:  9.98D-01  1.06D+00  9.81D-01  1.03D+00  8.03D-01
                    CP:  1.10D+00  1.19D+00  1.79D+00  1.99D+00
 E= -3057.96953063559     Delta-E=       -0.000000284588 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96953063559     IErMin=10 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 9.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-03-0.611D-02 0.102D-01 0.351D-01 0.923D-01 0.281D-01
 Coeff-Com: -0.617D+00-0.119D+01 0.353D+00 0.229D+01
 Coeff:      0.419D-03-0.611D-02 0.102D-01 0.351D-01 0.923D-01 0.281D-01
 Coeff:     -0.617D+00-0.119D+01 0.353D+00 0.229D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.82D-06 MaxDP=6.37D-04 DE=-2.85D-07 OVMax= 9.86D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  9.98D-01  1.06D+00  9.80D-01  1.03D+00  8.08D-01
                    CP:  1.09D+00  1.34D+00  3.00D+00  3.00D+00  2.87D+00
 E= -3057.96953103061     Delta-E=       -0.000000395020 Rises=F Damp=F
 DIIS: error= 4.85D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96953103061     IErMin=11 ErrMin= 4.85D-06
 ErrMax= 4.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 5.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-03-0.161D-02 0.281D-03 0.453D-02 0.286D-01 0.598D-01
 Coeff-Com: -0.284D-01-0.260D+00-0.479D+00 0.559D+00 0.112D+01
 Coeff:      0.137D-03-0.161D-02 0.281D-03 0.453D-02 0.286D-01 0.598D-01
 Coeff:     -0.284D-01-0.260D+00-0.479D+00 0.559D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=3.27D-04 DE=-3.95D-07 OVMax= 4.21D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.58D-07    CP:  9.98D-01  1.06D+00  9.79D-01  1.03D+00  8.21D-01
                    CP:  1.08D+00  1.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00
 E= -3057.96953108451     Delta-E=       -0.000000053900 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96953108451     IErMin=12 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-04 0.541D-03-0.154D-02-0.444D-02-0.708D-02 0.113D-01
 Coeff-Com:  0.869D-01 0.123D+00-0.169D+00-0.228D+00 0.277D+00 0.912D+00
 Coeff:     -0.290D-04 0.541D-03-0.154D-02-0.444D-02-0.708D-02 0.113D-01
 Coeff:      0.869D-01 0.123D+00-0.169D+00-0.228D+00 0.277D+00 0.912D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.97D-07 MaxDP=6.18D-05 DE=-5.39D-08 OVMax= 8.57D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  9.98D-01  1.06D+00  9.79D-01  1.03D+00  8.23D-01
                    CP:  1.08D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.23D+00
 E= -3057.96953108775     Delta-E=       -0.000000003239 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96953108775     IErMin=13 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 1.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-04 0.499D-03-0.713D-03-0.265D-02-0.772D-02-0.526D-02
 Coeff-Com:  0.406D-01 0.964D-01 0.685D-02-0.189D+00-0.664D-01 0.388D+00
 Coeff-Com:  0.740D+00
 Coeff:     -0.352D-04 0.499D-03-0.713D-03-0.265D-02-0.772D-02-0.526D-02
 Coeff:      0.406D-01 0.964D-01 0.685D-02-0.189D+00-0.664D-01 0.388D+00
 Coeff:      0.740D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.97D-05 DE=-3.24D-09 OVMax= 2.25D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.52D-08    CP:  9.98D-01  1.06D+00  9.79D-01  1.03D+00  8.22D-01
                    CP:  1.08D+00  1.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.29D+00  1.35D+00
 E= -3057.96953108920     Delta-E=       -0.000000001452 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96953108920     IErMin=14 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 8.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-05-0.108D-03 0.396D-03 0.110D-02 0.122D-02-0.478D-02
 Coeff-Com: -0.230D-01-0.244D-01 0.591D-01 0.433D-01-0.104D+00-0.242D+00
 Coeff-Com:  0.130D+00 0.116D+01
 Coeff:      0.497D-05-0.108D-03 0.396D-03 0.110D-02 0.122D-02-0.478D-02
 Coeff:     -0.230D-01-0.244D-01 0.591D-01 0.433D-01-0.104D+00-0.242D+00
 Coeff:      0.130D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.33D-05 DE=-1.45D-09 OVMax= 1.96D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.87D-08    CP:  9.98D-01  1.06D+00  9.79D-01  1.03D+00  8.22D-01
                    CP:  1.07D+00  1.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.32D+00  1.58D+00  1.71D+00
 E= -3057.96953109005     Delta-E=       -0.000000000852 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96953109005     IErMin=15 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 4.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-04-0.366D-03 0.625D-03 0.216D-02 0.535D-02 0.166D-02
 Coeff-Com: -0.358D-01-0.710D-01 0.203D-01 0.137D+00 0.101D-02-0.338D+00
 Coeff-Com: -0.429D+00 0.472D+00 0.123D+01
 Coeff:      0.247D-04-0.366D-03 0.625D-03 0.216D-02 0.535D-02 0.166D-02
 Coeff:     -0.358D-01-0.710D-01 0.203D-01 0.137D+00 0.101D-02-0.338D+00
 Coeff:     -0.429D+00 0.472D+00 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.27D-05 DE=-8.52D-10 OVMax= 2.89D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.42D-08    CP:  9.98D-01  1.06D+00  9.79D-01  1.03D+00  8.22D-01
                    CP:  1.07D+00  1.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.34D+00  1.82D+00  2.56D+00  1.78D+00
 E= -3057.96953109133     Delta-E=       -0.000000001271 Rises=F Damp=F
 DIIS: error= 8.83D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96953109133     IErMin=16 ErrMin= 8.83D-07
 ErrMax= 8.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 3.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.657D-05 0.137D-03-0.536D-03-0.148D-02-0.151D-02 0.794D-02
 Coeff-Com:  0.315D-01 0.293D-01-0.881D-01-0.551D-01 0.169D+00 0.346D+00
 Coeff-Com: -0.303D+00-0.175D+01 0.223D+00 0.240D+01
 Coeff:     -0.657D-05 0.137D-03-0.536D-03-0.148D-02-0.151D-02 0.794D-02
 Coeff:      0.315D-01 0.293D-01-0.881D-01-0.551D-01 0.169D+00 0.346D+00
 Coeff:     -0.303D+00-0.175D+01 0.223D+00 0.240D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=2.61D-05 DE=-1.27D-09 OVMax= 7.05D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  9.98D-01  1.06D+00  9.79D-01  1.03D+00  8.22D-01
                    CP:  1.07D+00  1.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.37D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -3057.96953109288     Delta-E=       -0.000000001552 Rises=F Damp=F
 DIIS: error= 4.13D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96953109288     IErMin=17 ErrMin= 4.13D-07
 ErrMax= 4.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-11 BMatP= 2.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04 0.194D-03-0.474D-03-0.147D-02-0.263D-02 0.247D-02
 Coeff-Com:  0.288D-01 0.397D-01-0.466D-01-0.776D-01 0.742D-01 0.287D+00
 Coeff-Com:  0.378D-01-0.956D+00-0.424D+00 0.104D+01 0.997D+00
 Coeff:     -0.115D-04 0.194D-03-0.474D-03-0.147D-02-0.263D-02 0.247D-02
 Coeff:      0.288D-01 0.397D-01-0.466D-01-0.776D-01 0.742D-01 0.287D+00
 Coeff:      0.378D-01-0.956D+00-0.424D+00 0.104D+01 0.997D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.37D-05 DE=-1.55D-09 OVMax= 3.44D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.58D-08    CP:  9.98D-01  1.06D+00  9.79D-01  1.03D+00  8.21D-01
                    CP:  1.07D+00  1.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.37D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.73D+00
 E= -3057.96953109324     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 1.73D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96953109324     IErMin=18 ErrMin= 1.73D-07
 ErrMax= 1.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 6.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-05 0.400D-04-0.411D-04-0.178D-03-0.568D-03-0.129D-02
 Coeff-Com:  0.267D-02 0.670D-02 0.479D-02-0.130D-01-0.150D-01 0.123D-01
 Coeff-Com:  0.830D-01 0.105D+00-0.184D+00-0.225D+00 0.294D+00 0.930D+00
 Coeff:     -0.299D-05 0.400D-04-0.411D-04-0.178D-03-0.568D-03-0.129D-02
 Coeff:      0.267D-02 0.670D-02 0.479D-02-0.130D-01-0.150D-01 0.123D-01
 Coeff:      0.830D-01 0.105D+00-0.184D+00-0.225D+00 0.294D+00 0.930D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=3.61D-06 DE=-3.67D-10 OVMax= 7.72D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  9.98D-01  1.06D+00  9.79D-01  1.03D+00  8.21D-01
                    CP:  1.07D+00  1.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.36D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00  1.24D+00
 E= -3057.96953109341     Delta-E=       -0.000000000170 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.96953109341     IErMin=19 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-12 BMatP= 1.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-05-0.399D-04 0.912D-04 0.288D-03 0.558D-03-0.404D-03
 Coeff-Com: -0.573D-02-0.795D-02 0.874D-02 0.158D-01-0.143D-01-0.554D-01
 Coeff-Com: -0.598D-02 0.184D+00 0.763D-01-0.202D+00-0.177D+00 0.175D-01
 Coeff-Com:  0.117D+01
 Coeff:      0.248D-05-0.399D-04 0.912D-04 0.288D-03 0.558D-03-0.404D-03
 Coeff:     -0.573D-02-0.795D-02 0.874D-02 0.158D-01-0.143D-01-0.554D-01
 Coeff:     -0.598D-02 0.184D+00 0.763D-01-0.202D+00-0.177D+00 0.175D-01
 Coeff:      0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=2.12D-06 DE=-1.70D-10 OVMax= 2.87D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  9.98D-01  1.06D+00  9.79D-01  1.03D+00  8.21D-01
                    CP:  1.07D+00  1.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.37D+00  2.31D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.97D+00  1.29D+00  1.36D+00
 E= -3057.96953109329     Delta-E=        0.000000000121 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96953109341     IErMin=20 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 4.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.789D-06-0.108D-04 0.698D-05 0.346D-04 0.172D-03 0.649D-03
 Coeff-Com: -0.433D-03-0.207D-02-0.299D-02 0.357D-02 0.850D-02 0.152D-02
 Coeff-Com: -0.394D-01-0.676D-01 0.800D-01 0.124D+00-0.125D+00-0.458D+00
 Coeff-Com: -0.376D-01 0.151D+01
 Coeff:      0.789D-06-0.108D-04 0.698D-05 0.346D-04 0.172D-03 0.649D-03
 Coeff:     -0.433D-03-0.207D-02-0.299D-02 0.357D-02 0.850D-02 0.152D-02
 Coeff:     -0.394D-01-0.676D-01 0.800D-01 0.124D+00-0.125D+00-0.458D+00
 Coeff:     -0.376D-01 0.151D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=2.08D-06 DE= 1.21D-10 OVMax= 3.28D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96953109317     Delta-E=        0.000000000127 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96953109341     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 3.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.624D-05-0.356D-04-0.931D-04-0.103D-03 0.574D-03 0.235D-02
 Coeff-Com:  0.230D-02-0.580D-02-0.522D-02 0.118D-01 0.285D-01-0.174D-01
 Coeff-Com: -0.126D+00-0.724D-02 0.166D+00 0.511D-01-0.204D+00-0.804D+00
 Coeff-Com:  0.640D+00 0.127D+01
 Coeff:      0.624D-05-0.356D-04-0.931D-04-0.103D-03 0.574D-03 0.235D-02
 Coeff:      0.230D-02-0.580D-02-0.522D-02 0.118D-01 0.285D-01-0.174D-01
 Coeff:     -0.126D+00-0.724D-02 0.166D+00 0.511D-01-0.204D+00-0.804D+00
 Coeff:      0.640D+00 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=3.14D-06 DE= 1.27D-10 OVMax= 3.46D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  1.00D+00
 E= -3057.96953109331     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 7.24D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.96953109341     IErMin=20 ErrMin= 7.24D-08
 ErrMax= 7.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-13 BMatP= 2.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.799D-05 0.244D-04-0.436D-04-0.552D-03-0.567D-03 0.603D-03
 Coeff-Com:  0.335D-02-0.614D-03-0.811D-02-0.773D-02 0.307D-01 0.747D-01
 Coeff-Com: -0.600D-01-0.118D+00 0.825D-01 0.389D+00 0.981D-01-0.123D+01
 Coeff-Com: -0.134D+00 0.188D+01
 Coeff:      0.799D-05 0.244D-04-0.436D-04-0.552D-03-0.567D-03 0.603D-03
 Coeff:      0.335D-02-0.614D-03-0.811D-02-0.773D-02 0.307D-01 0.747D-01
 Coeff:     -0.600D-01-0.118D+00 0.825D-01 0.389D+00 0.981D-01-0.123D+01
 Coeff:     -0.134D+00 0.188D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=2.63D-06 DE=-1.46D-10 OVMax= 3.85D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.01D-09    CP:  1.00D+00  1.83D+00
 E= -3057.96953109325     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 3.53D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3057.96953109341     IErMin=20 ErrMin= 3.53D-08
 ErrMax= 3.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 9.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-05 0.520D-05-0.146D-03-0.410D-03-0.196D-03 0.155D-02
 Coeff-Com:  0.725D-03-0.401D-02-0.743D-02 0.114D-01 0.442D-01-0.946D-02
 Coeff-Com: -0.661D-01-0.564D-03 0.129D+00 0.305D+00-0.432D+00-0.483D+00
 Coeff-Com:  0.258D+00 0.125D+01
 Coeff:      0.349D-05 0.520D-05-0.146D-03-0.410D-03-0.196D-03 0.155D-02
 Coeff:      0.725D-03-0.401D-02-0.743D-02 0.114D-01 0.442D-01-0.946D-02
 Coeff:     -0.661D-01-0.564D-03 0.129D+00 0.305D+00-0.432D+00-0.483D+00
 Coeff:      0.258D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.84D-09 MaxDP=1.49D-06 DE= 6.18D-11 OVMax= 1.91D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.09D-09    CP:  1.00D+00  2.07D+00  1.58D+00
 E= -3057.96953109335     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3057.96953109341     IErMin=20 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-14 BMatP= 2.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-04 0.111D-03-0.916D-04-0.316D-03-0.395D-03 0.674D-03
 Coeff-Com:  0.950D-03-0.731D-03-0.598D-02-0.699D-02 0.152D-01 0.132D-01
 Coeff-Com: -0.229D-01-0.738D-01 0.495D-01 0.221D+00-0.629D-01-0.442D+00
 Coeff-Com:  0.255D+00 0.106D+01
 Coeff:      0.197D-04 0.111D-03-0.916D-04-0.316D-03-0.395D-03 0.674D-03
 Coeff:      0.950D-03-0.731D-03-0.598D-02-0.699D-02 0.152D-01 0.132D-01
 Coeff:     -0.229D-01-0.738D-01 0.495D-01 0.221D+00-0.629D-01-0.442D+00
 Coeff:      0.255D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.58D-09 MaxDP=6.63D-07 DE=-1.02D-10 OVMax= 5.80D-07

 Error on total polarization charges =  0.01593
 SCF Done:  E(UBHandHLYP) =  -3057.96953109     A.U. after   24 cycles
            NFock= 24  Conv=0.36D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053154234314D+03 PE=-1.246582061032D+04 EE= 3.740044966370D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Mon Jun 14 21:31:40 2021, MaxMem=  4294967296 cpu:     15438.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10691395D+03


 **** Warning!!: The largest beta MO coefficient is  0.10910585D+03

 Leave Link  801 at Mon Jun 14 21:31:40 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Mon Jun 14 21:31:42 2021, MaxMem=  4294967296 cpu:        32.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun 14 21:31:42 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     243
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun 14 21:53:12 2021, MaxMem=  4294967296 cpu:     20552.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.06D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.58D+01 4.89D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.15D-01 6.97D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.33D-03 4.11D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.11D-05 3.95D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.28D-07 2.48D-05.
    118 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 1.73D-09 2.29D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.52D-11 2.33D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.84D-13 2.24D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 1.33D-14 7.14D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.01D-15 1.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   994 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun 15 00:18:55 2021, MaxMem=  4294967296 cpu:    139651.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     243
 Leave Link  701 at Tue Jun 15 00:19:21 2021, MaxMem=  4294967296 cpu:       401.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun 15 00:19:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun 15 00:32:56 2021, MaxMem=  4294967296 cpu:     13033.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.07619827D-01-2.37245655D+00-2.55176172D+00
 Polarizability= 2.61422433D+02 1.93533983D+00 2.27312272D+02
                -4.81920468D+00-1.48961949D+00 2.20921646D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000021907    0.000023117   -0.000046388
      2        6           0.000003769   -0.000022435    0.000007684
      3        6          -0.000007771    0.000019876   -0.000002848
      4        1           0.000000597    0.000017531    0.000004794
      5        1          -0.000006256    0.000004856    0.000006161
      6        1          -0.000000473    0.000003681    0.000000136
      7        6           0.000023754   -0.000004913    0.000057698
      8        1          -0.000003049   -0.000019113   -0.000007850
      9        1           0.000002162   -0.000007029    0.000005185
     10        1           0.000002178    0.000002608    0.000018573
     11        6           0.000190816    0.000056515    0.000021907
     12        8          -0.000309477    0.000167117   -0.000013028
     13        7          -0.000125294    0.000062305    0.000110019
     14        1           0.000030362   -0.000058658    0.000014309
     15        1          -0.000014508    0.000014966   -0.000001647
     16       29           0.000102463   -0.000514833   -0.000146073
     17        1          -0.000005546    0.000019092   -0.000009321
     18        1           0.000012307   -0.000015230   -0.000027921
     19        1          -0.000020162   -0.000010004    0.000011651
     20        6           0.000013859    0.000019462   -0.000010343
     21        6          -0.000032727   -0.000000681   -0.000020174
     22        1           0.000016233   -0.000009653    0.000012476
     23        6          -0.000033085    0.000000356    0.000050819
     24        1          -0.000008638   -0.000000177   -0.000003230
     25        8           0.000053973    0.000044787   -0.000069089
     26        6          -0.000101352   -0.000094041   -0.000080845
     27        1          -0.000007016   -0.000017448    0.000004304
     28        7          -0.000687511    0.000043869    0.000531470
     29        6           0.000020010   -0.000075964   -0.000014438
     30        8           0.000110962    0.000074698    0.000024867
     31        1          -0.000000044   -0.000011094    0.000015798
     32        1           0.000005002   -0.000005117    0.000009782
     33        8          -0.001506421    0.001142546    0.001451223
     34        8           0.000011356    0.000029546   -0.000073559
     35       17           0.000462783   -0.000617260    0.000432474
     36        1           0.000075553    0.000010526    0.000013340
     37        1          -0.001090489    0.000586375   -0.001855047
     38        1           0.002152186   -0.001052331    0.000264698
     39        1          -0.000031568   -0.000075831    0.000023336
     40        1          -0.000007371    0.000035178    0.000008704
     41        1           0.000002776    0.000009684   -0.000018008
     42        8          -0.000097265   -0.000088055   -0.000001300
     43        1           0.000009402    0.000000785   -0.000020492
     44        1          -0.000028414    0.000083416   -0.000028533
     45        1           0.000735810    0.000272886   -0.000619205
     46        1           0.000064216   -0.000045909   -0.000032069
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002152186 RMS     0.000377202
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun 15 00:32:58 2021, MaxMem=  4294967296 cpu:        19.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003112917 RMS     0.000377754
 Search for a local minimum.
 Step number   3 out of a maximum of  257
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37775D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.39D-04 DEPred=-9.63D-04 R= 6.64D-01
 TightC=F SS=  1.41D+00  RLast= 1.05D+00 DXNew= 5.0454D-01 3.1424D+00
 Trust test= 6.64D-01 RLast= 1.05D+00 DXMaxT set to 5.05D-01
 ITU=  1  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00032   0.00065   0.00094   0.00152   0.00191
     Eigenvalues ---    0.00205   0.00214   0.00255   0.00277   0.00299
     Eigenvalues ---    0.00310   0.00346   0.00540   0.00699   0.00756
     Eigenvalues ---    0.00840   0.01073   0.01167   0.01311   0.01751
     Eigenvalues ---    0.01883   0.01927   0.01950   0.02333   0.02521
     Eigenvalues ---    0.02738   0.02948   0.03218   0.03342   0.03487
     Eigenvalues ---    0.03726   0.03856   0.03867   0.04124   0.04275
     Eigenvalues ---    0.04468   0.04580   0.04645   0.04656   0.04707
     Eigenvalues ---    0.04731   0.04787   0.04835   0.04854   0.04872
     Eigenvalues ---    0.04893   0.04958   0.05003   0.05014   0.05150
     Eigenvalues ---    0.05222   0.05908   0.05916   0.06125   0.06267
     Eigenvalues ---    0.06528   0.08833   0.08917   0.09501   0.09711
     Eigenvalues ---    0.10120   0.10569   0.12406   0.12592   0.12646
     Eigenvalues ---    0.12980   0.12992   0.13460   0.13661   0.14109
     Eigenvalues ---    0.14269   0.15277   0.15327   0.15491   0.15632
     Eigenvalues ---    0.15823   0.15979   0.16192   0.17282   0.18640
     Eigenvalues ---    0.19234   0.19284   0.19850   0.20182   0.20489
     Eigenvalues ---    0.21343   0.24640   0.25483   0.25515   0.26068
     Eigenvalues ---    0.27197   0.27783   0.30466   0.30556   0.31260
     Eigenvalues ---    0.31597   0.33819   0.34258   0.34812   0.34856
     Eigenvalues ---    0.34997   0.35040   0.35158   0.35190   0.35265
     Eigenvalues ---    0.35320   0.35537   0.35547   0.35622   0.35821
     Eigenvalues ---    0.36071   0.36133   0.36205   0.36286   0.36571
     Eigenvalues ---    0.38186   0.45545   0.46894   0.47274   0.47578
     Eigenvalues ---    0.48116   0.48295   0.54164   0.55046   0.55106
     Eigenvalues ---    0.57093   0.57367   0.57893   0.65905   0.67556
     Eigenvalues ---    0.88632   0.88794
 RFO step:  Lambda=-2.54343013D-04 EMin= 3.20760452D-04
 Quintic linear search produced a step of -0.29864.
 Iteration  1 RMS(Cart)=  0.03699227 RMS(Int)=  0.00981986
 Iteration  2 RMS(Cart)=  0.01056547 RMS(Int)=  0.00124495
 Iteration  3 RMS(Cart)=  0.00039362 RMS(Int)=  0.00123185
 Iteration  4 RMS(Cart)=  0.00000072 RMS(Int)=  0.00123185
 ITry= 1 IFail=0 DXMaxC= 2.94D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91586   0.00001  -0.00008   0.00084   0.00076   2.91662
    R2        2.86249  -0.00014  -0.00007  -0.00047  -0.00054   2.86195
    R3        2.78445   0.00002  -0.00027  -0.00019  -0.00047   2.78399
    R4        2.05279   0.00001   0.00012  -0.00051  -0.00039   2.05240
    R5        2.88173  -0.00001   0.00000  -0.00023  -0.00023   2.88150
    R6        2.88271   0.00004   0.00011   0.00002   0.00014   2.88285
    R7        2.05626   0.00002  -0.00003   0.00003   0.00000   2.05626
    R8        2.05267  -0.00001   0.00000  -0.00002  -0.00002   2.05264
    R9        2.05122   0.00001   0.00001   0.00000   0.00001   2.05123
   R10        2.04692   0.00000  -0.00001   0.00006   0.00005   2.04698
   R11        2.05368  -0.00002  -0.00001  -0.00002  -0.00003   2.05365
   R12        2.05291   0.00001  -0.00007   0.00021   0.00014   2.05305
   R13        2.04999   0.00000   0.00002  -0.00004  -0.00002   2.04997
   R14        2.28077  -0.00030  -0.00028  -0.00065  -0.00093   2.27984
   R15        2.47274   0.00011   0.00017   0.00096   0.00113   2.47387
   R16        1.90520  -0.00003   0.00004  -0.00002   0.00002   1.90522
   R17        1.90850   0.00001   0.00006  -0.00003   0.00003   1.90853
   R18        3.81265   0.00031   0.00017   0.00243   0.00260   3.81525
   R19        3.81365  -0.00076   0.00055   0.00111   0.00166   3.81531
   R20        4.15997  -0.00005  -0.00143  -0.01911  -0.02054   4.13943
   R21        4.49971  -0.00002   0.00051  -0.00888  -0.00837   4.49133
   R22        2.05087   0.00001   0.00000  -0.00004  -0.00004   2.05083
   R23        2.05204   0.00003   0.00008   0.00026   0.00034   2.05237
   R24        2.05305   0.00003   0.00011   0.00005   0.00015   2.05320
   R25        2.88014   0.00001   0.00008   0.00002   0.00010   2.88024
   R26        2.05053   0.00000  -0.00003  -0.00003  -0.00006   2.05048
   R27        2.88275   0.00005   0.00004  -0.00004  -0.00001   2.88274
   R28        2.90788  -0.00004  -0.00038  -0.00020  -0.00058   2.90729
   R29        2.05488   0.00000  -0.00004  -0.00001  -0.00005   2.05483
   R30        2.05269   0.00001   0.00002   0.00005   0.00007   2.05276
   R31        2.05006   0.00001   0.00001  -0.00001   0.00000   2.05006
   R32        2.47437   0.00008  -0.00005   0.00007   0.00001   2.47438
   R33        1.81423  -0.00002   0.00001   0.00000   0.00001   1.81425
   R34        2.77734   0.00008   0.00043   0.00097   0.00140   2.77875
   R35        2.85996   0.00000  -0.00032   0.00014  -0.00018   2.85978
   R36        2.05454  -0.00003   0.00011   0.00002   0.00012   2.05466
   R37        1.92044  -0.00094  -0.00034  -0.00026  -0.00060   1.91984
   R38        1.90657  -0.00003  -0.00002   0.00003   0.00001   1.90658
   R39        2.28072  -0.00007   0.00004  -0.00023  -0.00019   2.28053
   R40        1.80014  -0.00064  -0.00044   0.00077   0.00033   1.80047
   R41        1.81309  -0.00159   0.00002   0.00014   0.00016   1.81325
   R42        3.67625  -0.00052  -0.01328   0.04785   0.03457   3.71082
   R43        1.80370  -0.00002   0.00003   0.00008   0.00011   1.80381
   R44        1.80346  -0.00007   0.00003  -0.00012  -0.00010   1.80336
   R45        1.81484  -0.00001  -0.00005  -0.00008  -0.00013   1.81471
    A1        2.02391  -0.00022   0.00081  -0.00493  -0.00413   2.01978
    A2        1.96136  -0.00003   0.00039  -0.00094  -0.00056   1.96081
    A3        1.89697   0.00010   0.00002   0.00067   0.00070   1.89766
    A4        1.88091   0.00019  -0.00080   0.00095   0.00015   1.88106
    A5        1.82698   0.00006  -0.00041   0.00361   0.00320   1.83018
    A6        1.86272  -0.00007  -0.00013   0.00144   0.00131   1.86402
    A7        1.97330   0.00008  -0.00003  -0.00002  -0.00004   1.97326
    A8        1.96996  -0.00010   0.00024  -0.00141  -0.00117   1.96879
    A9        1.81227   0.00002   0.00011   0.00067   0.00078   1.81306
   A10        1.94790   0.00001   0.00006   0.00006   0.00012   1.94802
   A11        1.86578  -0.00003  -0.00019   0.00050   0.00031   1.86609
   A12        1.88410   0.00002  -0.00024   0.00039   0.00015   1.88424
   A13        1.94144  -0.00001  -0.00013  -0.00013  -0.00025   1.94118
   A14        1.90836   0.00000   0.00004   0.00009   0.00012   1.90849
   A15        1.95268   0.00000   0.00003  -0.00007  -0.00003   1.95265
   A16        1.88207   0.00000   0.00000   0.00018   0.00018   1.88225
   A17        1.89087   0.00001   0.00002  -0.00005  -0.00003   1.89084
   A18        1.88628   0.00000   0.00004  -0.00001   0.00003   1.88631
   A19        1.96712  -0.00002  -0.00005  -0.00015  -0.00020   1.96692
   A20        1.94248   0.00000   0.00004  -0.00005   0.00000   1.94247
   A21        1.91610   0.00003  -0.00007   0.00039   0.00032   1.91641
   A22        1.88664   0.00001   0.00012  -0.00017  -0.00005   1.88659
   A23        1.86928   0.00000  -0.00013   0.00030   0.00016   1.86944
   A24        1.87868  -0.00001   0.00009  -0.00032  -0.00023   1.87846
   A25        2.14978  -0.00004  -0.00052   0.00166   0.00114   2.15092
   A26        1.99128   0.00000   0.00026  -0.00215  -0.00189   1.98939
   A27        2.14139   0.00004   0.00023   0.00062   0.00085   2.14223
   A28        1.89927  -0.00015   0.00047  -0.00079  -0.00030   1.89897
   A29        1.92502  -0.00024  -0.00044   0.00007  -0.00038   1.92464
   A30        1.99451   0.00061   0.00076   0.00469   0.00545   1.99997
   A31        1.86111   0.00012   0.00003  -0.00048  -0.00045   1.86065
   A32        1.93264  -0.00025   0.00028  -0.00262  -0.00234   1.93030
   A33        1.84643  -0.00011  -0.00121  -0.00119  -0.00240   1.84403
   A34        1.48441  -0.00017   0.00175   0.00172   0.00356   1.48797
   A35        1.59646   0.00109   0.00320   0.00202   0.00526   1.60172
   A36        1.57212   0.00050  -0.00160   0.00259   0.00103   1.57315
   A37        1.63012  -0.00142  -0.00324  -0.00652  -0.00976   1.62035
   A38        1.88767   0.00001   0.00011   0.00075   0.00086   1.88853
   A39        1.94475   0.00000  -0.00013   0.00010  -0.00003   1.94472
   A40        1.88509  -0.00001  -0.00005  -0.00086  -0.00091   1.88418
   A41        1.95225  -0.00001   0.00002   0.00009   0.00010   1.95236
   A42        1.87514  -0.00001  -0.00023  -0.00035  -0.00058   1.87456
   A43        1.91634   0.00002   0.00027   0.00023   0.00050   1.91684
   A44        1.88252   0.00000   0.00012  -0.00011   0.00002   1.88253
   A45        1.88502   0.00001   0.00007  -0.00002   0.00005   1.88507
   A46        1.84109   0.00000   0.00022  -0.00021   0.00001   1.84109
   A47        1.94559   0.00000   0.00026  -0.00023   0.00003   1.94561
   A48        1.93407   0.00000  -0.00036   0.00011  -0.00025   1.93382
   A49        1.96979  -0.00001  -0.00029   0.00044   0.00015   1.96994
   A50        1.95839   0.00001  -0.00007  -0.00006  -0.00013   1.95826
   A51        1.95766  -0.00001  -0.00004   0.00005   0.00001   1.95767
   A52        1.91429   0.00000   0.00012  -0.00012   0.00000   1.91429
   A53        1.88784   0.00000  -0.00003   0.00027   0.00024   1.88808
   A54        1.86505  -0.00001   0.00001  -0.00018  -0.00017   1.86489
   A55        1.87652   0.00000   0.00000   0.00004   0.00004   1.87656
   A56        1.92005  -0.00001  -0.00023  -0.00015  -0.00039   1.91966
   A57        2.00521  -0.00020  -0.00064   0.00028  -0.00035   2.00486
   A58        1.97639  -0.00015   0.00087   0.00107   0.00194   1.97834
   A59        1.88747   0.00011   0.00033   0.00022   0.00055   1.88801
   A60        1.89476   0.00033   0.00041  -0.00048  -0.00007   1.89469
   A61        1.86418  -0.00001  -0.00028   0.00070   0.00042   1.86459
   A62        1.82365  -0.00007  -0.00078  -0.00202  -0.00280   1.82085
   A63        1.98166   0.00068  -0.00130  -0.00251  -0.00381   1.97785
   A64        1.90466  -0.00142   0.00181  -0.00248  -0.00066   1.90400
   A65        1.86679   0.00034   0.00197   0.00533   0.00730   1.87409
   A66        1.90675   0.00029  -0.00182   0.00288   0.00101   1.90776
   A67        1.92694  -0.00041  -0.00037  -0.00078  -0.00111   1.92583
   A68        1.87373   0.00051  -0.00016  -0.00250  -0.00264   1.87109
   A69        1.98325  -0.00005   0.00057   0.00003   0.00060   1.98385
   A70        2.14478  -0.00007   0.00003   0.00021   0.00024   2.14502
   A71        2.15452   0.00012  -0.00062  -0.00029  -0.00091   2.15361
   A72        1.88109  -0.00212  -0.01420  -0.01756  -0.04292   1.83817
   A73        2.24313   0.00077   0.06319  -0.15183  -0.09477   2.14836
   A74        1.67505  -0.00011  -0.03552  -0.05092  -0.09366   1.58138
   A75        2.10551   0.00002   0.00165  -0.00906  -0.00743   2.09807
   A76        2.16312  -0.00001  -0.00427   0.00274  -0.00156   2.16157
   A77        1.87587  -0.00004  -0.00068   0.00103   0.00032   1.87619
   A78        1.91721  -0.00002  -0.00002  -0.00016  -0.00018   1.91703
   A79        2.79515  -0.00311  -0.01909   0.03164   0.01255   2.80769
   A80        3.22658  -0.00033  -0.00004  -0.00449  -0.00450   3.22207
   A81        3.20223  -0.00092  -0.00485  -0.00393  -0.00873   3.19350
   A82        3.15937  -0.00032  -0.01112  -0.00638  -0.01753   3.14185
   A83        3.13622  -0.00022  -0.00228  -0.01183  -0.01410   3.12212
    D1       -1.35295   0.00001  -0.00121  -0.00461  -0.00583  -1.35877
    D2        0.87890   0.00001  -0.00094  -0.00577  -0.00670   0.87219
    D3        2.91465  -0.00001  -0.00104  -0.00559  -0.00664   2.90801
    D4        2.75595  -0.00004  -0.00112  -0.00099  -0.00211   2.75383
    D5       -1.29539  -0.00004  -0.00085  -0.00214  -0.00299  -1.29838
    D6        0.74036  -0.00006  -0.00095  -0.00197  -0.00292   0.73743
    D7        0.69833   0.00001  -0.00121  -0.00264  -0.00385   0.69449
    D8        2.93018   0.00001  -0.00093  -0.00379  -0.00473   2.92546
    D9       -1.31726  -0.00001  -0.00104  -0.00362  -0.00466  -1.32191
   D10       -2.36924   0.00013  -0.00595   0.03430   0.02834  -2.34090
   D11        0.81277   0.00007  -0.00518   0.03079   0.02560   0.83837
   D12       -0.15409   0.00008  -0.00548   0.03005   0.02457  -0.12952
   D13        3.02791   0.00002  -0.00472   0.02654   0.02183   3.04974
   D14        1.82423   0.00010  -0.00615   0.03375   0.02760   1.85183
   D15       -1.27695   0.00004  -0.00539   0.03025   0.02486  -1.25209
   D16       -1.34084  -0.00002   0.00529  -0.01252  -0.00722  -1.34807
   D17        0.69502  -0.00010   0.00535  -0.01352  -0.00816   0.68686
   D18        2.77232  -0.00001   0.00400  -0.01184  -0.00785   2.76447
   D19        2.69120   0.00015   0.00456  -0.00609  -0.00151   2.68968
   D20       -1.55613   0.00007   0.00463  -0.00709  -0.00245  -1.55858
   D21        0.52117   0.00015   0.00328  -0.00541  -0.00214   0.51904
   D22        0.73694   0.00003   0.00545  -0.01131  -0.00586   0.73108
   D23        2.77280  -0.00005   0.00552  -0.01232  -0.00680   2.76600
   D24       -1.43308   0.00004   0.00416  -0.01064  -0.00648  -1.43957
   D25       -0.90199  -0.00004   0.00072  -0.00304  -0.00232  -0.90431
   D26       -2.97874  -0.00004   0.00078  -0.00324  -0.00246  -2.98120
   D27        1.21544  -0.00004   0.00069  -0.00324  -0.00255   1.21289
   D28        3.13788   0.00002   0.00036  -0.00114  -0.00078   3.13710
   D29        1.06114   0.00003   0.00042  -0.00134  -0.00092   1.06022
   D30       -1.02787   0.00003   0.00033  -0.00135  -0.00102  -1.02888
   D31        1.08142   0.00001   0.00073  -0.00194  -0.00121   1.08021
   D32       -0.99533   0.00001   0.00079  -0.00215  -0.00135  -0.99668
   D33       -3.08433   0.00001   0.00070  -0.00215  -0.00145  -3.08578
   D34        0.92544  -0.00002  -0.00024   0.00033   0.00009   0.92553
   D35       -1.19750  -0.00001  -0.00040   0.00070   0.00030  -1.19720
   D36        3.00753  -0.00002  -0.00049   0.00087   0.00038   3.00791
   D37       -3.11266   0.00001  -0.00002  -0.00083  -0.00085  -3.11351
   D38        1.04758   0.00002  -0.00018  -0.00046  -0.00064   1.04694
   D39       -1.03057   0.00001  -0.00027  -0.00029  -0.00056  -1.03113
   D40       -1.06724   0.00000  -0.00036   0.00005  -0.00031  -1.06756
   D41        3.09301   0.00001  -0.00052   0.00041  -0.00010   3.09290
   D42        1.01485   0.00000  -0.00061   0.00059  -0.00002   1.01483
   D43        3.09485   0.00002  -0.00149   0.00389   0.00240   3.09725
   D44       -0.00655  -0.00004  -0.00071   0.00038  -0.00033  -0.00688
   D45       -1.90983   0.00000  -0.00065   0.00101   0.00040  -1.90942
   D46        1.22745  -0.00025  -0.00351  -0.01132  -0.01481   1.21264
   D47        2.22125  -0.00005  -0.00206   0.00062  -0.00143   2.21982
   D48       -0.92466  -0.00031  -0.00493  -0.01171  -0.01664  -0.94130
   D49        0.21134  -0.00001  -0.00158   0.00312   0.00156   0.21290
   D50       -2.93456  -0.00027  -0.00445  -0.00921  -0.01366  -2.94822
   D51        2.50963  -0.00009   0.00049  -0.01498  -0.01448   2.49515
   D52        0.34750   0.00028   0.00304  -0.01300  -0.01003   0.33746
   D53       -1.66082   0.00004  -0.00160  -0.01379  -0.01544  -1.67626
   D54        0.32652  -0.00006  -0.00146  -0.01425  -0.01565   0.31087
   D55       -1.83562   0.00031   0.00109  -0.01227  -0.01120  -1.84682
   D56        2.43925   0.00007  -0.00355  -0.01305  -0.01661   2.42265
   D57       -1.67648   0.00001   0.00174  -0.01068  -0.00889  -1.68537
   D58        2.44456   0.00039   0.00430  -0.00870  -0.00444   2.44012
   D59        0.43625   0.00014  -0.00034  -0.00949  -0.00984   0.42640
   D60       -1.90093  -0.00001   0.00176  -0.01379  -0.01203  -1.91296
   D61        2.25083   0.00021   0.00366  -0.01395  -0.01025   2.24058
   D62        0.22901   0.00014   0.00185  -0.01260  -0.01072   0.21830
   D63        1.24604   0.00022   0.00404  -0.00196   0.00206   1.24810
   D64       -0.88539   0.00043   0.00594  -0.00213   0.00384  -0.88155
   D65       -2.90721   0.00037   0.00413  -0.00077   0.00338  -2.90383
   D66        1.67646   0.00021   0.02422  -0.01044   0.01376   1.69021
   D67       -2.07571   0.00015   0.01761  -0.02087  -0.00328  -2.07899
   D68       -1.44775  -0.00012   0.01287  -0.01782  -0.00494  -1.45269
   D69        1.08326  -0.00019   0.00626  -0.02826  -0.02198   1.06128
   D70       -1.05082   0.00001  -0.00050   0.00281   0.00232  -1.04850
   D71       -3.11739  -0.00001  -0.00081   0.00304   0.00223  -3.11516
   D72        0.95630   0.00001  -0.00035   0.00255   0.00220   0.95850
   D73        3.11700   0.00001  -0.00056   0.00172   0.00116   3.11816
   D74        1.05043   0.00000  -0.00087   0.00194   0.00107   1.05150
   D75       -1.15907   0.00001  -0.00041   0.00146   0.00104  -1.15803
   D76        1.03692   0.00001  -0.00046   0.00195   0.00149   1.03841
   D77       -1.02965   0.00000  -0.00078   0.00218   0.00140  -1.02825
   D78        3.04404   0.00001  -0.00032   0.00169   0.00137   3.04541
   D79       -3.09971   0.00000   0.00177   0.00231   0.00408  -3.09563
   D80        1.05418   0.00000   0.00189   0.00197   0.00386   1.05803
   D81       -1.02972   0.00000   0.00182   0.00197   0.00379  -1.02592
   D82       -1.03464   0.00001   0.00212   0.00203   0.00415  -1.03050
   D83        3.11924   0.00001   0.00223   0.00169   0.00392   3.12316
   D84        1.03535   0.00001   0.00217   0.00169   0.00386   1.03921
   D85        1.15518   0.00000   0.00163   0.00233   0.00396   1.15913
   D86       -0.97412   0.00000   0.00174   0.00199   0.00373  -0.97039
   D87       -3.05802   0.00000   0.00168   0.00199   0.00367  -3.05435
   D88        3.11579  -0.00006  -0.00090   0.00451   0.00361   3.11940
   D89       -0.97648   0.00011  -0.00011   0.00502   0.00491  -0.97157
   D90        1.03574   0.00000  -0.00036   0.00328   0.00292   1.03865
   D91        1.08293  -0.00006  -0.00099   0.00470   0.00371   1.08664
   D92       -3.00933   0.00010  -0.00020   0.00521   0.00501  -3.00432
   D93       -0.99712   0.00000  -0.00046   0.00347   0.00302  -0.99411
   D94       -1.11310  -0.00005  -0.00083   0.00459   0.00375  -1.10935
   D95        1.07782   0.00011  -0.00004   0.00510   0.00505   1.08287
   D96        3.09003   0.00001  -0.00030   0.00336   0.00306   3.09309
   D97        3.08989   0.00001  -0.00074  -0.00110  -0.00184   3.08805
   D98       -0.01447  -0.00001  -0.00014   0.00039   0.00025  -0.01422
   D99        2.73001   0.00060   0.00608   0.01432   0.02042   2.75043
   D100      -1.42291  -0.00056   0.00620   0.01151   0.01770  -1.40521
   D101       0.63383   0.00000   0.00470   0.00973   0.01443   0.64827
   D102       0.49729   0.00068   0.00506   0.01305   0.01813   0.51541
   D103       2.62755  -0.00048   0.00518   0.01024   0.01541   2.64296
   D104      -1.59889   0.00008   0.00368   0.00847   0.01214  -1.58675
   D105      -1.46019   0.00061   0.00590   0.01526   0.02118  -1.43900
   D106       0.67008  -0.00055   0.00602   0.01245   0.01847   0.68854
   D107       2.72682   0.00001   0.00452   0.01068   0.01520   2.74202
   D108       0.76513   0.00006  -0.00518  -0.00678  -0.01196   0.75317
   D109      -2.41393   0.00008  -0.00576  -0.00827  -0.01403  -2.42797
   D110       3.01409  -0.00004  -0.00501  -0.00597  -0.01098   3.00311
   D111      -0.16497  -0.00002  -0.00560  -0.00746  -0.01306  -0.17803
   D112      -1.28477   0.00005  -0.00554  -0.00634  -0.01188  -1.29665
   D113       1.81935   0.00007  -0.00612  -0.00784  -0.01396   1.80540
   D114       0.87217  -0.00006  -0.12277  -0.15662  -0.27940   0.59277
   D115      -1.30378  -0.00015  -0.12114  -0.15374  -0.27487  -1.57866
   D116       2.88953  -0.00012  -0.11960  -0.15297  -0.27257   2.61697
   D117      -2.33390   0.00013  -0.04747   0.20916   0.15777  -2.17613
   D118       1.87965  -0.00120   0.13229  -0.02665   0.11415   1.99380
   D119      -0.18690   0.00143   0.16014   0.13016   0.28178   0.09487
         Item               Value     Threshold  Converged?
 Maximum Force            0.003113     0.000450     NO 
 RMS     Force            0.000378     0.000300     NO 
 Maximum Displacement     0.293538     0.001800     NO 
 RMS     Displacement     0.045323     0.001200     NO 
 Predicted change in Energy=-1.927115D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun 15 00:32:58 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.952751    0.102011   -0.428558
      2          6           0       -4.297969    0.841260   -0.267288
      3          6           0       -5.497545   -0.004514   -0.680541
      4          1           0       -5.361366   -0.420857   -1.674509
      5          1           0       -6.386813    0.617645   -0.699475
      6          1           0       -5.672974   -0.820685    0.009706
      7          6           0       -4.482660    1.435782    1.125443
      8          1           0       -3.649435    2.065118    1.426589
      9          1           0       -4.605345    0.657583    1.873560
     10          1           0       -5.373546    2.054405    1.145779
     11          6           0       -2.622921   -0.906065    0.652477
     12          8           0       -1.542139   -0.975919    1.184009
     13          7           0       -1.813823    1.029673   -0.541122
     14          1           0       -1.797320    1.412310   -1.473742
     15          1           0       -1.934301    1.809799    0.088868
     16         29           0       -0.023469    0.222606   -0.072722
     17          1           0        4.971546    0.282236   -0.355367
     18          1           0        4.600640   -2.153355   -0.117137
     19          1           0        3.982072   -1.911534    1.512666
     20          6           0        4.639145   -1.501479    0.750688
     21          6           0        4.263735   -0.069402    0.388357
     22          1           0        3.701307    0.535809    2.408342
     23          6           0        4.353385    0.854733    1.598740
     24          1           0        4.105713    1.882473    1.348939
     25          8           0        3.535291    1.927349   -1.471685
     26          6           0        2.888209   -0.022481   -0.299124
     27          1           0        5.649744   -1.528542    1.144799
     28          7           0        1.766853   -0.491109    0.528623
     29          6           0        2.540650    1.342346   -0.852852
     30          8           0        1.440331    1.831377   -0.772072
     31          1           0        3.244885    2.764319   -1.841627
     32          1           0        5.365543    0.848365    1.989098
     33          8           0        1.303614   -3.344629   -0.019631
     34          8           0       -0.123551    1.489431    1.711488
     35         17           0       -0.045655   -1.140386   -2.019647
     36          1           0       -0.436281    1.130181    2.538695
     37          1           0        1.951087   -3.955755   -0.358848
     38          1           0        0.833866   -3.019230   -0.790444
     39          1           0        0.513315    2.169861    1.916676
     40          1           0       -4.230701    1.663460   -0.976852
     41          1           0       -2.979913   -0.474802   -1.348409
     42          8           0       -3.603072   -1.728172    0.930377
     43          1           0       -3.317921   -2.363594    1.591520
     44          1           0        2.924304   -0.666674   -1.174274
     45          1           0        1.741127   -1.506633    0.515528
     46          1           0        1.897105   -0.208223    1.488270
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543408   0.000000
     3  C    2.559457   1.524826   0.000000
     4  H    2.761741   2.168876   1.086213   0.000000
     5  H    3.483110   2.144775   1.085466   1.755197   0.000000
     6  H    2.905694   2.174724   1.083214   1.758848   1.755362
     7  C    2.556264   1.525539   2.523098   3.472602   2.761426
     8  H    2.789396   2.188069   3.484090   4.327539   3.756137
     9  H    2.887815   2.170587   2.785287   3.784626   3.129813
    10  H    3.485775   2.150662   2.754990   3.752478   2.548716
    11  C    1.514477   2.589382   3.294418   3.626207   4.279760
    12  O    2.398360   3.605967   4.479443   4.802678   5.436711
    13  N    1.473222   2.506285   3.828679   3.996707   4.594244
    14  H    2.035758   2.834585   4.040819   4.012883   4.721697
    15  H    2.054631   2.579116   4.071907   4.453100   4.676278
    16  Cu   2.953278   4.323417   5.512398   5.610073   6.406327
    17  H    7.926684   9.286774  10.478064  10.440477  11.368519
    18  H    7.889066   9.390181  10.339645  10.230763  11.346439
    19  H    7.477598   8.905346   9.915141   9.983989  10.899729
    20  C    7.848482   9.294982  10.346100  10.346958  11.321016
    21  C    7.264599   8.634926   9.819844   9.849949  10.727981
    22  H    7.246562   8.440421   9.718643   9.985836  10.556296
    23  C    7.619458   8.850320  10.147622  10.330425  10.985893
    24  H    7.493427   8.620799   9.995102  10.201576  10.765170
    25  O    6.820165   7.999382   9.270929   9.203571  10.037917
    26  C    5.843720   7.237970   8.394443   8.372925   9.305701
    27  H    8.895902  10.323127  11.398095  11.420158  12.364715
    28  N    4.852076   6.260251   7.380401   7.461248   8.319845
    29  C    5.647646   6.881909   8.152073   8.137927   8.958142
    30  O    4.733696   5.844931   7.177255   7.221498   7.921023
    31  H    6.891686   7.941746   9.243626   9.178280   9.933897
    32  H    8.694603   9.923447  11.218781  11.406118  12.058173
    33  O    5.492102   6.997194   7.605848   7.463848   8.677814
    34  O    3.809082   4.664917   6.069060   6.522951   6.767659
    35  Cl   3.539254   5.007979   5.727697   5.375280   6.711469
    36  H    4.024219   4.782222   6.104703   6.664328   6.793914
    37  H    6.365371   7.878479   8.437885   8.227906   9.515912
    38  H    4.920525   6.443043   7.013369   6.775988   8.085377
    39  H    4.667948   5.448241   6.899557   7.356651   7.540914
    40  H    2.090910   1.088126   2.115379   2.471741   2.412361
    41  H    1.086083   2.153627   2.646826   2.404281   3.636141
    42  O    2.370484   2.918778   3.025737   3.403837   3.988544
    43  H    3.208313   3.832330   3.934245   4.314724   4.853302
    44  H    5.973838   7.433553   8.462255   8.304396   9.411260
    45  H    5.050893   6.526567   7.489012   7.511363   8.488356
    46  H    5.224134   6.523982   7.708831   7.920466   8.607647
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784486   0.000000
     8  H    3.798700   1.086745   0.000000
     9  H    2.607500   1.086427   1.759176   0.000000
    10  H    3.105875   1.084798   1.746862   1.752401   0.000000
    11  C    3.118215   3.027635   3.237423   2.804647   4.071077
    12  O    4.297311   3.803472   3.707755   3.539356   4.885080
    13  N    4.315122   3.172547   2.883315   3.709681   4.070299
    14  H    4.712491   3.737293   3.502629   4.433852   4.479237
    15  H    4.572022   2.776420   2.190062   3.412800   3.606286
    16  Cu   5.745621   4.774074   4.334791   4.997080   5.784769
    17  H   10.707732   9.638749   8.981946   9.840013  10.602592
    18  H   10.360465   9.845417   9.393739   9.829263  10.898834
    19  H    9.832027   9.110771   8.605874   8.970749  10.168130
    20  C   10.361097   9.590373   9.048647   9.559445  10.632703
    21  C    9.972261   8.905520   8.261499   9.021913   9.897547
    22  H    9.770909   8.332652   7.572056   8.324740   9.287258
    23  C   10.288825   8.867768   8.095666   8.965112   9.811095
    24  H   10.233441   8.602885   7.757687   8.812384   9.482995
    25  O    9.723083   8.442407   7.748501   8.892296   9.286261
    26  C    8.603857   7.647590   7.076507   7.831756   8.640474
    27  H   11.401467  10.557140   9.973391  10.510808  11.590964
    28  N    7.465180   6.567001   6.056139   6.613112   7.605644
    29  C    8.537348   7.297209   6.635918   7.679027   8.193659
    30  O    7.631757   6.232085   5.549277   6.702788   7.082148
    31  H    9.788150   8.383523   7.661708   8.936837   9.149094
    32  H   11.338103   9.903437   9.114096   9.973383  10.839454
    33  O    7.419160   7.592397   7.475935   7.383608   8.665576
    34  O    6.247303   4.398654   3.583915   4.561219   5.310525
    35  Cl   5.990593   6.017911   5.927819   6.259435   6.972305
    36  H    6.133890   4.296958   3.526364   4.248158   5.212580
    37  H    8.251715   8.524370   8.414544   8.321859   9.593549
    38  H    6.914680   7.196054   7.132027   7.085258   8.247587
    39  H    7.130924   5.111231   4.192809   5.337558   5.938245
    40  H    3.037174   2.129546   2.505141   3.045816   2.442231
    41  H    3.035900   3.468216   3.821004   3.782249   4.283379
    42  O    2.440422   3.289731   3.825889   2.754265   4.181969
    43  H    3.229393   4.001138   4.444164   3.296137   4.893158
    44  H    8.679788   8.035679   7.578999   8.230344   9.035554
    45  H    7.462926   6.911246   6.530359   6.841475   7.981026
    46  H    7.737400   6.598166   5.994664   6.571143   7.622280
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206439   0.000000
    13  N    2.413794   2.659378   0.000000
    14  H    3.252274   3.582233   1.008198   0.000000
    15  H    2.857931   3.018833   1.009950   1.618182   0.000000
    16  Cu   2.925229   2.306988   2.018941   2.554369   2.489292
    17  H    7.752660   6.810340   6.828939   6.953085   7.086715
    18  H    7.370744   6.388510   7.173337   7.449043   7.645553
    19  H    6.736232   5.612512   6.816241   7.305337   7.132951
    20  C    7.287096   6.218701   7.050978   7.407181   7.390044
    21  C    6.942319   5.929840   6.245687   6.511472   6.483575
    22  H    6.719964   5.592677   6.273747   6.787763   6.226001
    23  C    7.257042   6.187123   6.530243   6.897986   6.536579
    24  H    7.316797   6.332127   6.272201   6.560059   6.170480
    25  O    7.103793   6.423548   5.503162   5.357426   5.689075
    26  C    5.662051   4.768303   4.824386   5.039101   5.173431
    27  H    8.310647   7.213190   8.067938   8.424021   8.353278
    28  N    4.411082   3.407931   4.034647   4.509523   4.380194
    29  C    5.829565   5.117843   4.376799   4.382737   4.596796
    30  O    5.102249   4.538974   3.359403   3.339213   3.482790
    31  H    7.356862   6.786711   5.503711   5.233268   5.609089
    32  H    8.287348   7.189732   7.614341   7.975958   7.604141
    33  O    4.670760   3.893308   5.396748   5.861629   6.088021
    34  O    3.620325   2.892850   2.853533   3.599047   2.452416
    35  Cl   3.719873   3.539763   3.165693   3.143661   4.088571
    36  H    3.533483   2.737472   3.375351   4.246371   2.950863
    37  H    5.589717   4.843806   6.249982   6.641511   6.966944
    38  H    4.300798   3.703914   4.844175   5.198902   5.635198
    39  H    4.571159   3.828528   3.571606   4.172272   3.075931
    40  H    3.441239   4.343271   2.536305   2.496261   2.535868
    41  H    2.077734   2.954903   2.067589   2.230566   2.894559
    42  O    1.309117   2.208543   3.601727   4.347776   4.001272
    43  H    1.867945   2.290220   4.280740   5.095636   4.646459
    44  H    5.845172   5.060261   5.072310   5.167746   5.597722
    45  H    4.407306   3.392397   4.492998   4.999803   4.968856
    46  H    4.649319   3.536995   4.407018   5.004839   4.550869
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.003361   0.000000
    18  H    5.198995   2.475162   0.000000
    19  H    4.807532   3.046512   1.759932   0.000000
    20  C    5.038893   2.124967   1.086069   1.086508   0.000000
    21  C    4.321803   1.085252   2.170689   2.176432   1.524159
    22  H    4.486394   3.052195   3.797163   2.621174   2.788889
    23  C    4.727602   2.128006   3.471881   2.792402   2.520433
    24  H    4.671875   2.493007   4.322295   3.799550   3.477583
    25  O    4.186647   2.452630   4.429663   4.882928   4.232528
    26  C    2.930733   2.106255   2.739738   2.836837   2.520975
    27  H    6.060876   2.447318   1.755988   1.750183   1.085066
    28  N    2.018974   3.413146   3.348196   2.809474   3.052904
    29  C    2.904672   2.698256   4.123683   4.273301   3.881025
    30  O    2.284719   3.878525   5.127824   5.068516   4.864065
    31  H    4.502384   3.369134   5.384743   5.801580   5.182768
    32  H    5.803803   2.443819   3.745881   3.123783   2.753739
    33  O    3.806459   5.169197   3.506996   3.402328   3.887976
    34  O    2.190495   5.629318   6.239530   5.335000   5.705431
    35  Cl   2.376711   5.474120   5.121884   5.412438   5.454584
    36  H    2.795283   6.191866   6.573099   5.461374   5.990205
    37  H    4.630275   5.204206   3.213597   3.436031   3.805286
    38  H    3.429235   5.311250   3.923222   4.054937   4.377077
    39  H    2.835073   5.348002   6.287512   5.371525   5.644531
    40  H    4.538096   9.326059   9.659180   9.296662   9.574727
    41  H    3.294589   8.048910   7.861193   7.662845   7.969336
    42  O    4.198251   8.900504   8.281241   7.609671   8.247292
    43  H    4.506834   8.916617   8.103537   7.314402   8.047679
    44  H    3.270107   2.400467   2.477470   3.144550   2.709807
    45  H    2.539705   3.793958   2.999222   2.485973   2.907548
    46  H    2.512153   3.618250   3.697292   2.692387   3.120147
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182418   0.000000
    23  C    1.525480   1.087370   0.000000
    24  H    2.181170   1.760506   1.086274   0.000000
    25  O    2.824429   4.125355   3.353698   2.878075   0.000000
    26  C    1.538474   2.881526   2.553063   2.797727   2.365470
    27  H    2.149957   3.107168   2.750746   3.749763   4.822871
    28  N    2.536126   2.886177   3.105896   3.431775   3.602436
    29  C    2.550030   3.554295   3.087730   2.754822   1.309387
    30  O    3.595992   4.111635   3.880781   3.406693   2.210775
    31  H    3.747113   4.820458   4.087960   3.420291   0.960058
    32  H    2.149104   1.744460   1.084843   1.751101   4.060917
    33  O    4.433495   5.167377   5.436438   6.086652   5.906148
    34  O    4.840342   4.003066   4.523108   4.262932   4.869444
    35  Cl   5.051369   6.037917   6.035294   6.141571   4.747044
    36  H    5.305950   4.182094   4.888792   4.755121   5.700176
    37  H    4.583710   5.558306   5.722236   6.453205   6.193466
    38  H    4.674940   5.576088   5.753503   6.269660   5.677185
    39  H    4.627710   3.615958   4.071459   3.648320   4.546662
    40  H    8.776220   8.697579   8.998569   8.657544   7.786214
    41  H    7.459969   7.731314   8.014400   7.939681   6.945028
    42  O    8.058037   7.788707   8.391860   8.522753   8.371915
    43  H    8.012018   7.638279   8.319051   8.555599   8.646498
    44  H    2.143041   3.858088   3.470815   3.776305   2.681550
    45  H    2.906090   3.405381   3.684194   4.215670   4.354339
    46  H    2.613430   2.157606   2.678692   3.044400   4.000707
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.461100   0.000000
    28  N    1.470449   4.066053   0.000000
    29  C    1.513328   4.679645   2.422559   0.000000
    30  O    2.399337   5.716870   2.681858   1.206804   0.000000
    31  H    3.205118   5.755931   4.289578   1.869661   2.295810
    32  H    3.483033   2.538365   4.108254   4.037415   4.898741
    33  O    3.691304   4.852104   2.942405   4.918561   5.232197
    34  O    3.924173   6.539130   2.982504   3.700734   2.954779
    35  Cl   3.580149   6.527017   3.193810   3.770191   3.549080
    36  H    4.520408   6.786122   3.394521   4.517712   3.869693
    37  H    4.043812   4.672514   3.581245   5.353644   5.824304
    38  H    3.666365   5.400000   3.000299   4.684053   4.888407
    39  H    3.918705   6.376274   3.252508   3.530601   2.864139
    40  H    7.347148  10.597805   6.548227   6.780094   5.677212
    41  H    5.978332   9.044194   5.104439   5.833028   5.018883
    42  O    6.823327   9.257453   5.525199   7.096006   6.403487
    43  H    6.897203   9.017532   5.521854   7.350632   6.769440
    44  H    1.087279   3.680889   2.066489   2.070426   2.933292
    45  H    2.045034   3.959009   1.015934   3.260119   3.590362
    46  H    2.052210   3.992933   1.008916   2.880844   3.078596
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.779386   0.000000
    33  O    6.663891   6.173771   0.000000
    34  O    5.059280   5.533370   5.329325   0.000000
    35  Cl   5.109409   7.021839   3.267916   4.565454   0.000000
    36  H    5.950514   5.834608   5.440238   0.954533   5.107499
    37  H    7.002282   6.344362   0.952767   6.183887   3.830344
    38  H    6.353538   6.574210   0.959531   5.244457   2.411338
    39  H    4.683982   5.029484   5.897750   0.954298   5.173472
    40  H    7.605531  10.077159   7.525016   4.911837   5.144277
    41  H    7.034435   9.084953   5.324487   4.623850   3.082764
    42  O    8.646445   9.391246   5.252715   4.803143   4.658686
    43  H    9.008463   9.267001   4.991676   5.006416   5.024390
    44  H    3.509964   4.273396   3.336357   4.718668   3.124054
    45  H    5.104752   4.566598   1.963681   3.726089   3.123113
    46  H    4.662696   3.660228   3.530303   2.648567   4.116883
                   36         37         38         39         40
    36  H    0.000000
    37  H    6.321552   0.000000
    38  H    5.469374   1.520374   0.000000
    39  H    1.539343   6.690917   5.861562   0.000000
    40  H    5.200103   8.376873   6.900157   5.579842   0.000000
    41  H    4.914836   6.116456   4.618479   5.464217   2.504933
    42  O    4.559104   6.121512   4.930971   5.754311   3.941397
    43  H    4.626818   5.839637   4.831247   5.944435   4.862805
    44  H    5.320560   3.525639   3.170454   4.838674   7.527456
    45  H    3.973298   2.608988   2.194684   4.121570   6.923829
    46  H    2.887804   4.178368   3.771575   2.784544   6.865131
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.674347   0.000000
    43  H    3.510694   0.960303   0.000000
    44  H    5.909900   6.939955   7.035235   0.000000
    45  H    5.179494   5.364853   5.242719   2.227302   0.000000
    46  H    5.648285   5.733537   5.643827   2.890408   1.629854
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.10D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.947770   -0.092018    0.423554
      2          6           0       -4.295854   -0.830104    0.282111
      3          6           0       -5.491945    0.030378    0.674581
      4          1           0       -5.353410    0.471356    1.657538
      5          1           0       -6.383501   -0.587775    0.709977
      6          1           0       -5.664906    0.829378   -0.036078
      7          6           0       -4.483888   -1.459164   -1.094913
      8          1           0       -3.653251   -2.099061   -1.380554
      9          1           0       -4.604294   -0.699793   -1.862494
     10          1           0       -5.377081   -2.074775   -1.098863
     11          6           0       -2.615083    0.886998   -0.683012
     12          8           0       -1.534483    0.939277   -1.216928
     13          7           0       -1.812203   -1.020761    0.558857
     14          1           0       -1.796360   -1.379612    1.500896
     15          1           0       -1.936090   -1.816204   -0.050998
     16         29           0       -0.019247   -0.232556    0.068788
     17          1           0        4.975741   -0.303619    0.349255
     18          1           0        4.613685    2.126492    0.049414
     19          1           0        3.992894    1.845606   -1.573263
     20          6           0        4.649061    1.452615   -0.801575
     21          6           0        4.268633    0.031628   -0.402662
     22          1           0        3.702314   -0.622662   -2.406193
     23          6           0        4.353864   -0.923321   -1.589210
     24          1           0        4.102582   -1.943444   -1.313169
     25          8           0        3.534299   -1.914435    1.508095
     26          6           0        2.893504    0.007342    0.286782
     27          1           0        5.659432    1.465873   -1.196976
     28          7           0        1.773220    0.458947   -0.551809
     29          6           0        2.541332   -1.341653    0.875298
     30          8           0        1.439140   -1.828470    0.807778
     31          1           0        3.241090   -2.740635    1.899417
     32          1           0        5.365720   -0.930661   -1.980334
     33          8           0        1.321026    3.327197   -0.075985
     34          8           0       -0.125487   -1.543970   -1.682547
     35         17           0       -0.034784    1.179587    1.980427
     36          1           0       -0.437557   -1.204710   -2.518399
     37          1           0        1.971039    3.944333    0.247109
     38          1           0        0.850702    3.023264    0.703195
     39          1           0        0.508680   -2.231770   -1.870820
     40          1           0       -4.231061   -1.634236    1.012311
     41          1           0       -2.972040    0.508102    1.328454
     42          8           0       -3.592402    1.705424   -0.981028
     43          1           0       -3.305433    2.322755   -1.658326
     44          1           0        2.932705    0.673447    1.145236
     45          1           0        1.751275    1.474564   -0.564533
     46          1           0        1.901638    0.151260   -1.504043
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4834877      0.1534182      0.1433253
 Leave Link  202 at Tue Jun 15 00:32:58 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2614.9671287496 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3150
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.38D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     236
 GePol: Fraction of low-weight points (<1% of avg)   =       7.49%
 GePol: Cavity surface area                          =    413.746 Ang**2
 GePol: Cavity volume                                =    455.838 Ang**3
 Leave Link  301 at Tue Jun 15 00:32:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.46D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   664   664   664   664   664 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Tue Jun 15 00:33:00 2021, MaxMem=  4294967296 cpu:        17.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun 15 00:33:00 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22779.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999928   -0.011746    0.000185   -0.002564 Ang=  -1.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73801983483    
 Leave Link  401 at Tue Jun 15 00:33:09 2021, MaxMem=  4294967296 cpu:       127.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29767500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.24D-14 for   3149.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.96D-15 for   2908   1093.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.29D-14 for   3149.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.50D-11 for   2748   2200.
 E= -3057.96418873173    
 DIIS: error= 1.94D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96418873173     IErMin= 1 ErrMin= 1.94D-03
 ErrMax= 1.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 1.75D-02
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.460 Goal=   None    Shift=    0.000
 GapD=    0.460 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.58D-03 MaxDP=1.45D-01              OVMax= 1.43D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.56D-03    CP:  1.01D+00
 E= -3057.96945035573     Delta-E=       -0.005261623998 Rises=F Damp=F
 DIIS: error= 4.73D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96945035573     IErMin= 2 ErrMin= 4.73D-04
 ErrMax= 4.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-04 BMatP= 1.75D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03
 Coeff-Com: -0.634D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.631D-01 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=2.10D-02 DE=-5.26D-03 OVMax= 4.58D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  1.01D+00  1.06D+00
 E= -3057.96957962690     Delta-E=       -0.000129271171 Rises=F Damp=F
 DIIS: error= 5.76D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96957962690     IErMin= 2 ErrMin= 4.73D-04
 ErrMax= 5.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-04 BMatP= 6.90D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.76D-03
 Coeff-Com: -0.644D-01 0.534D+00 0.530D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.641D-01 0.531D+00 0.533D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.77D-05 MaxDP=6.50D-03 DE=-1.29D-04 OVMax= 2.34D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.83D-05    CP:  1.01D+00  1.07D+00  8.15D-01
 E= -3057.96967428325     Delta-E=       -0.000094656349 Rises=F Damp=F
 DIIS: error= 5.24D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96967428325     IErMin= 4 ErrMin= 5.24D-05
 ErrMax= 5.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-06 BMatP= 5.70D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.325D-03-0.411D-01 0.544D-01 0.987D+00
 Coeff:     -0.325D-03-0.411D-01 0.544D-01 0.987D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=2.32D-03 DE=-9.47D-05 OVMax= 6.45D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  1.01D+00  1.07D+00  8.14D-01  1.21D+00
 E= -3057.96967755123     Delta-E=       -0.000003267984 Rises=F Damp=F
 DIIS: error= 4.72D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96967755123     IErMin= 5 ErrMin= 4.72D-05
 ErrMax= 4.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 7.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-02-0.434D-01-0.146D-03 0.441D+00 0.600D+00
 Coeff:      0.272D-02-0.434D-01-0.146D-03 0.441D+00 0.600D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.36D-06 MaxDP=8.14D-04 DE=-3.27D-06 OVMax= 2.87D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.31D-06    CP:  1.01D+00  1.07D+00  8.28D-01  1.21D+00  8.67D-01
 E= -3057.96967847278     Delta-E=       -0.000000921550 Rises=F Damp=F
 DIIS: error= 4.51D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96967847278     IErMin= 6 ErrMin= 4.51D-05
 ErrMax= 4.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-07 BMatP= 2.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-02-0.107D-01-0.121D-01-0.167D-01 0.256D+00 0.782D+00
 Coeff:      0.125D-02-0.107D-01-0.121D-01-0.167D-01 0.256D+00 0.782D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.91D-06 MaxDP=3.80D-04 DE=-9.22D-07 OVMax= 4.19D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.16D-06    CP:  1.01D+00  1.07D+00  8.35D-01  1.21D+00  8.62D-01
                    CP:  1.31D+00
 E= -3057.96967931358     Delta-E=       -0.000000840795 Rises=F Damp=F
 DIIS: error= 4.17D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96967931358     IErMin= 7 ErrMin= 4.17D-05
 ErrMax= 4.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 7.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-02 0.163D-01 0.110D-02-0.154D+00-0.237D+00-0.262D-01
 Coeff-Com:  0.140D+01
 Coeff:     -0.104D-02 0.163D-01 0.110D-02-0.154D+00-0.237D+00-0.262D-01
 Coeff:      0.140D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=4.05D-04 DE=-8.41D-07 OVMax= 6.80D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  1.01D+00  1.07D+00  8.28D-01  1.22D+00  9.64D-01
                    CP:  1.73D+00  1.76D+00
 E= -3057.96968053553     Delta-E=       -0.000001221954 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96968053553     IErMin= 8 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 4.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-02 0.174D-01 0.962D-02-0.735D-01-0.314D+00-0.574D+00
 Coeff-Com:  0.752D+00 0.118D+01
 Coeff:     -0.153D-02 0.174D-01 0.962D-02-0.735D-01-0.314D+00-0.574D+00
 Coeff:      0.752D+00 0.118D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.20D-06 MaxDP=4.91D-04 DE=-1.22D-06 OVMax= 8.94D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  1.01D+00  1.07D+00  8.21D-01  1.24D+00  1.03D+00
                    CP:  2.24D+00  2.60D+00  2.12D+00
 E= -3057.96968183301     Delta-E=       -0.000001297482 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96968183301     IErMin= 9 ErrMin= 2.89D-05
 ErrMax= 2.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 3.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-04-0.683D-02 0.905D-02 0.167D+00 0.373D-01-0.578D+00
 Coeff-Com: -0.144D+01 0.124D+01 0.157D+01
 Coeff:     -0.430D-04-0.683D-02 0.905D-02 0.167D+00 0.373D-01-0.578D+00
 Coeff:     -0.144D+01 0.124D+01 0.157D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.43D-06 MaxDP=9.43D-04 DE=-1.30D-06 OVMax= 1.83D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.84D-06    CP:  1.01D+00  1.07D+00  8.11D-01  1.25D+00  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00
 E= -3057.96968353389     Delta-E=       -0.000001700873 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96968353389     IErMin=10 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 2.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.823D-03-0.130D-01-0.146D-02 0.115D+00 0.182D+00 0.327D-01
 Coeff-Com: -0.108D+01-0.239D-01 0.748D+00 0.104D+01
 Coeff:      0.823D-03-0.130D-01-0.146D-02 0.115D+00 0.182D+00 0.327D-01
 Coeff:     -0.108D+01-0.239D-01 0.748D+00 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.87D-06 MaxDP=5.70D-04 DE=-1.70D-06 OVMax= 1.06D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.01D+00  1.07D+00  8.05D-01  1.26D+00  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
 E= -3057.96968389159     Delta-E=       -0.000000357706 Rises=F Damp=F
 DIIS: error= 4.14D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96968389159     IErMin=11 ErrMin= 4.14D-06
 ErrMax= 4.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 6.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-03-0.221D-02-0.173D-02 0.260D-02 0.374D-01 0.917D-01
 Coeff-Com: -0.316D-01-0.198D+00-0.589D-01 0.239D+00 0.921D+00
 Coeff:      0.210D-03-0.221D-02-0.173D-02 0.260D-02 0.374D-01 0.917D-01
 Coeff:     -0.316D-01-0.198D+00-0.589D-01 0.239D+00 0.921D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.99D-07 MaxDP=1.02D-04 DE=-3.58D-07 OVMax= 1.89D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.32D-07    CP:  1.01D+00  1.07D+00  8.03D-01  1.27D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.18D+00
 E= -3057.96968390921     Delta-E=       -0.000000017614 Rises=F Damp=F
 DIIS: error= 3.56D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96968390921     IErMin=12 ErrMin= 3.56D-06
 ErrMax= 3.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 7.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.807D-04 0.156D-02-0.115D-03-0.171D-01-0.199D-01 0.171D-01
 Coeff-Com:  0.161D+00-0.366D-01-0.137D+00-0.117D+00 0.222D+00 0.925D+00
 Coeff:     -0.807D-04 0.156D-02-0.115D-03-0.171D-01-0.199D-01 0.171D-01
 Coeff:      0.161D+00-0.366D-01-0.137D+00-0.117D+00 0.222D+00 0.925D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=7.77D-05 DE=-1.76D-08 OVMax= 4.88D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  1.01D+00  1.07D+00  8.03D-01  1.27D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.20D+00  1.09D+00
 E= -3057.96968391350     Delta-E=       -0.000000004294 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96968391350     IErMin=13 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 2.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.550D-04 0.681D-03 0.343D-03-0.279D-02-0.106D-01-0.164D-01
 Coeff-Com:  0.280D-01 0.366D-01-0.502D-02-0.699D-01-0.163D+00 0.147D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.550D-04 0.681D-03 0.343D-03-0.279D-02-0.106D-01-0.164D-01
 Coeff:      0.280D-01 0.366D-01-0.502D-02-0.699D-01-0.163D+00 0.147D+00
 Coeff:      0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=1.77D-05 DE=-4.29D-09 OVMax= 4.31D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  1.01D+00  1.07D+00  8.03D-01  1.27D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.22D+00  1.13D+00  1.21D+00
 E= -3057.96968391642     Delta-E=       -0.000000002918 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96968391642     IErMin=14 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.823D-04-0.162D-02 0.115D-03 0.178D-01 0.207D-01-0.185D-01
 Coeff-Com: -0.167D+00 0.365D-01 0.149D+00 0.115D+00-0.251D+00-0.103D+01
 Coeff-Com:  0.832D-01 0.205D+01
 Coeff:      0.823D-04-0.162D-02 0.115D-03 0.178D-01 0.207D-01-0.185D-01
 Coeff:     -0.167D+00 0.365D-01 0.149D+00 0.115D+00-0.251D+00-0.103D+01
 Coeff:      0.832D-01 0.205D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.27D-07 MaxDP=3.42D-05 DE=-2.92D-09 OVMax= 1.05D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  1.01D+00  1.07D+00  8.03D-01  1.27D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.25D+00  1.32D+00  1.62D+00  2.99D+00
 E= -3057.96968392219     Delta-E=       -0.000000005770 Rises=F Damp=F
 DIIS: error= 1.85D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96968392219     IErMin=15 ErrMin= 1.85D-06
 ErrMax= 1.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 1.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.698D-04-0.113D-02-0.158D-03 0.937D-02 0.156D-01 0.350D-02
 Coeff-Com: -0.906D-01-0.688D-02 0.638D-01 0.101D+00-0.186D-02-0.570D+00
 Coeff-Com: -0.697D+00 0.918D+00 0.126D+01
 Coeff:      0.698D-04-0.113D-02-0.158D-03 0.937D-02 0.156D-01 0.350D-02
 Coeff:     -0.906D-01-0.688D-02 0.638D-01 0.101D+00-0.186D-02-0.570D+00
 Coeff:     -0.697D+00 0.918D+00 0.126D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=2.59D-05 DE=-5.77D-09 OVMax= 9.47D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.08D-07    CP:  1.01D+00  1.07D+00  8.02D-01  1.27D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.27D+00  1.43D+00  2.07D+00  3.00D+00  1.76D+00
 E= -3057.96968392514     Delta-E=       -0.000000002954 Rises=F Damp=F
 DIIS: error= 8.15D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96968392514     IErMin=16 ErrMin= 8.15D-07
 ErrMax= 8.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 5.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-05 0.169D-03-0.129D-03-0.336D-02-0.145D-02 0.117D-01
 Coeff-Com:  0.312D-01-0.198D-01-0.416D-01 0.274D-05 0.123D+00 0.206D+00
 Coeff-Com: -0.418D+00-0.539D+00 0.688D+00 0.963D+00
 Coeff:     -0.153D-05 0.169D-03-0.129D-03-0.336D-02-0.145D-02 0.117D-01
 Coeff:      0.312D-01-0.198D-01-0.416D-01 0.274D-05 0.123D+00 0.206D+00
 Coeff:     -0.418D+00-0.539D+00 0.688D+00 0.963D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=1.55D-05 DE=-2.95D-09 OVMax= 5.44D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.38D-08    CP:  1.01D+00  1.07D+00  8.02D-01  1.27D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.28D+00  1.42D+00  2.38D+00  3.00D+00  2.21D+00
                    CP:  1.58D+00
 E= -3057.96968392584     Delta-E=       -0.000000000698 Rises=F Damp=F
 DIIS: error= 3.68D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96968392584     IErMin=17 ErrMin= 3.68D-07
 ErrMax= 3.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 2.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.264D-03-0.235D-04-0.294D-02-0.327D-02 0.385D-02
 Coeff-Com:  0.275D-01-0.576D-02-0.275D-01-0.182D-01 0.488D-01 0.186D+00
 Coeff-Com: -0.254D-01-0.383D+00 0.132D-01 0.359D+00 0.827D+00
 Coeff:     -0.129D-04 0.264D-03-0.235D-04-0.294D-02-0.327D-02 0.385D-02
 Coeff:      0.275D-01-0.576D-02-0.275D-01-0.182D-01 0.488D-01 0.186D+00
 Coeff:     -0.254D-01-0.383D+00 0.132D-01 0.359D+00 0.827D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.28D-08 MaxDP=5.80D-06 DE=-6.98D-10 OVMax= 1.17D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  1.01D+00  1.07D+00  8.02D-01  1.27D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.29D+00  1.42D+00  2.40D+00  3.00D+00  2.37D+00
                    CP:  1.75D+00  1.26D+00
 E= -3057.96968392600     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 3.34D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96968392600     IErMin=18 ErrMin= 3.34D-07
 ErrMax= 3.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 3.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-05 0.634D-05 0.182D-04 0.195D-03-0.189D-03-0.160D-02
 Coeff-Com: -0.202D-02 0.333D-02 0.356D-02-0.302D-02-0.159D-01-0.880D-02
 Coeff-Com:  0.845D-01 0.378D-01-0.145D+00-0.137D+00 0.206D+00 0.978D+00
 Coeff:     -0.160D-05 0.634D-05 0.182D-04 0.195D-03-0.189D-03-0.160D-02
 Coeff:     -0.202D-02 0.333D-02 0.356D-02-0.302D-02-0.159D-01-0.880D-02
 Coeff:      0.845D-01 0.378D-01-0.145D+00-0.137D+00 0.206D+00 0.978D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.03D-08 MaxDP=4.64D-06 DE=-1.56D-10 OVMax= 3.53D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.01D+00  1.07D+00  8.02D-01  1.27D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.29D+00  1.42D+00  2.40D+00  3.00D+00  2.41D+00
                    CP:  1.79D+00  1.41D+00  1.12D+00
 E= -3057.96968392590     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 2.96D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3057.96968392600     IErMin=19 ErrMin= 2.96D-07
 ErrMax= 2.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-12 BMatP= 1.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-05-0.827D-04 0.723D-05 0.916D-03 0.105D-02-0.112D-02
 Coeff-Com: -0.877D-02 0.193D-02 0.841D-02 0.588D-02-0.150D-01-0.592D-01
 Coeff-Com:  0.618D-02 0.120D+00 0.314D-02-0.108D+00-0.280D+00-0.747D-01
 Coeff-Com:  0.140D+01
 Coeff:      0.409D-05-0.827D-04 0.723D-05 0.916D-03 0.105D-02-0.112D-02
 Coeff:     -0.877D-02 0.193D-02 0.841D-02 0.588D-02-0.150D-01-0.592D-01
 Coeff:      0.618D-02 0.120D+00 0.314D-02-0.108D+00-0.280D+00-0.747D-01
 Coeff:      0.140D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.00D-08 MaxDP=5.06D-06 DE= 9.64D-11 OVMax= 3.14D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.01D+00  1.07D+00  8.02D-01  1.27D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.28D+00  1.41D+00  2.43D+00  3.00D+00  2.41D+00
                    CP:  1.79D+00  1.51D+00  1.18D+00  1.59D+00
 E= -3057.96968392608     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 2.45D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96968392608     IErMin=20 ErrMin= 2.45D-07
 ErrMax= 2.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 6.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05-0.108D-04-0.648D-05 0.914D-06 0.209D-03 0.722D-03
 Coeff-Com:  0.165D-03-0.175D-02-0.790D-03 0.242D-02 0.612D-02-0.482D-02
 Coeff-Com: -0.472D-01-0.165D-02 0.864D-01 0.633D-01-0.183D+00-0.631D+00
 Coeff-Com:  0.250D+00 0.146D+01
 Coeff:      0.111D-05-0.108D-04-0.648D-05 0.914D-06 0.209D-03 0.722D-03
 Coeff:      0.165D-03-0.175D-02-0.790D-03 0.242D-02 0.612D-02-0.482D-02
 Coeff:     -0.472D-01-0.165D-02 0.864D-01 0.633D-01-0.183D+00-0.631D+00
 Coeff:      0.250D+00 0.146D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=2.08D-06 DE=-1.76D-10 OVMax= 3.77D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96968392604     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96968392608     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 4.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-04-0.147D-04-0.419D-03-0.325D-03 0.110D-02 0.413D-02
 Coeff-Com: -0.179D-02-0.465D-02-0.179D-02 0.108D-01 0.306D-01-0.213D-01
 Coeff-Com: -0.676D-01 0.262D-01 0.853D-01 0.123D+00-0.137D+00-0.881D+00
 Coeff-Com:  0.462D+00 0.137D+01
 Coeff:      0.248D-04-0.147D-04-0.419D-03-0.325D-03 0.110D-02 0.413D-02
 Coeff:     -0.179D-02-0.465D-02-0.179D-02 0.108D-01 0.306D-01-0.213D-01
 Coeff:     -0.676D-01 0.262D-01 0.853D-01 0.123D+00-0.137D+00-0.881D+00
 Coeff:      0.462D+00 0.137D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=2.16D-06 DE= 3.27D-11 OVMax= 3.82D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00
 E= -3057.96968392600     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96968392608     IErMin=20 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-13 BMatP= 2.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-06 0.285D-04-0.423D-04-0.312D-03-0.346D-03 0.752D-03
 Coeff-Com:  0.602D-03-0.994D-03-0.278D-02 0.278D-02 0.238D-01-0.101D-02
 Coeff-Com: -0.453D-01-0.304D-01 0.110D+00 0.342D+00-0.214D+00-0.771D+00
 Coeff-Com:  0.114D+00 0.147D+01
 Coeff:      0.451D-06 0.285D-04-0.423D-04-0.312D-03-0.346D-03 0.752D-03
 Coeff:      0.602D-03-0.994D-03-0.278D-02 0.278D-02 0.238D-01-0.101D-02
 Coeff:     -0.453D-01-0.304D-01 0.110D+00 0.342D+00-0.214D+00-0.771D+00
 Coeff:      0.114D+00 0.147D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=3.03D-06 DE= 4.46D-11 OVMax= 2.88D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.89D-09    CP:  1.00D+00  1.50D+00
 E= -3057.96968392609     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 4.85D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96968392609     IErMin=20 ErrMin= 4.85D-08
 ErrMax= 4.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-13 BMatP= 9.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.863D-05 0.180D-04-0.273D-03-0.130D-03-0.328D-04 0.985D-03
 Coeff-Com: -0.344D-03-0.235D-02-0.532D-02 0.868D-02 0.146D-01-0.111D-01
 Coeff-Com: -0.272D-01-0.311D-01 0.767D-01 0.334D+00-0.253D+00-0.579D+00
 Coeff-Com:  0.951D-01 0.138D+01
 Coeff:      0.863D-05 0.180D-04-0.273D-03-0.130D-03-0.328D-04 0.985D-03
 Coeff:     -0.344D-03-0.235D-02-0.532D-02 0.868D-02 0.146D-01-0.111D-01
 Coeff:     -0.272D-01-0.311D-01 0.767D-01 0.334D+00-0.253D+00-0.579D+00
 Coeff:      0.951D-01 0.138D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.15D-09 MaxDP=2.62D-06 DE=-9.28D-11 OVMax= 1.70D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.03D-09    CP:  1.00D+00  1.70D+00  1.64D+00
 E= -3057.96968392590     Delta-E=        0.000000000196 Rises=F Damp=F
 DIIS: error= 1.65D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96968392609     IErMin=20 ErrMin= 1.65D-08
 ErrMax= 1.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-14 BMatP= 3.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04 0.220D-04-0.607D-04-0.609D-04 0.270D-04 0.295D-03
 Coeff-Com: -0.723D-04-0.276D-02-0.382D-02 0.530D-02 0.933D-02-0.604D-03
 Coeff-Com: -0.411D-01-0.751D-01 0.154D+00 0.152D+00-0.189D+00-0.407D+00
 Coeff-Com:  0.381D+00 0.102D+01
 Coeff:      0.164D-04 0.220D-04-0.607D-04-0.609D-04 0.270D-04 0.295D-03
 Coeff:     -0.723D-04-0.276D-02-0.382D-02 0.530D-02 0.933D-02-0.604D-03
 Coeff:     -0.411D-01-0.751D-01 0.154D+00 0.152D+00-0.189D+00-0.407D+00
 Coeff:      0.381D+00 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.37D-09 MaxDP=7.31D-07 DE= 1.96D-10 OVMax= 5.72D-07

 Error on total polarization charges =  0.01591
 SCF Done:  E(UBHandHLYP) =  -3057.96968393     A.U. after   24 cycles
            NFock= 24  Conv=0.34D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053161637855D+03 PE=-1.246624199415D+04 EE= 3.740143543622D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Tue Jun 15 00:49:09 2021, MaxMem=  4294967296 cpu:     15315.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11412112D+03


 **** Warning!!: The largest beta MO coefficient is  0.11487410D+03

 Leave Link  801 at Tue Jun 15 00:49:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Tue Jun 15 00:49:11 2021, MaxMem=  4294967296 cpu:        32.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun 15 00:49:12 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun 15 01:10:29 2021, MaxMem=  4294967296 cpu:     20316.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.05D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.57D+01 4.92D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.16D-01 6.89D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.36D-03 4.15D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.10D-05 4.15D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.28D-07 2.44D-05.
    117 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 1.78D-09 2.41D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.56D-11 2.34D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.96D-13 2.19D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 1.05D-14 4.55D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.66D-15 2.37D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 2.84D-15 2.84D-09.
      3 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 8.84D-15 3.99D-09.
      2 vectors produced by pass 13 Test12= 1.10D-13 1.00D-09 XBig12= 3.84D-15 2.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension  1003 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun 15 03:33:16 2021, MaxMem=  4294967296 cpu:    136479.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Tue Jun 15 03:33:42 2021, MaxMem=  4294967296 cpu:       419.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun 15 03:33:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun 15 03:47:12 2021, MaxMem=  4294967296 cpu:     12908.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.47632640D-01-2.45587452D+00-2.47690593D+00
 Polarizability= 2.61140296D+02 2.12600560D+00 2.27933519D+02
                -4.86145037D+00-1.38127303D+00 2.20523698D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000025416   -0.000005906   -0.000012363
      2        6           0.000003474    0.000012140    0.000006089
      3        6           0.000010885   -0.000000207    0.000003669
      4        1           0.000001845    0.000008511    0.000005503
      5        1          -0.000002486    0.000002570    0.000003635
      6        1          -0.000000241   -0.000001464    0.000001513
      7        6          -0.000044724    0.000009313   -0.000013917
      8        1          -0.000007611    0.000030429   -0.000007829
      9        1          -0.000003280   -0.000000728   -0.000000811
     10        1           0.000002692    0.000002522    0.000005933
     11        6           0.000034156   -0.000072309   -0.000040929
     12        8           0.000000234   -0.000014778   -0.000035671
     13        7           0.000001209    0.000008636   -0.000006616
     14        1          -0.000033407    0.000009366    0.000003835
     15        1          -0.000031707    0.000004612    0.000060429
     16       29           0.000007173    0.000019727   -0.000027593
     17        1           0.000002111   -0.000000082   -0.000004737
     18        1          -0.000078638    0.000010265    0.000035985
     19        1          -0.000012110   -0.000005888   -0.000007606
     20        6           0.000031058   -0.000027995   -0.000034948
     21        6          -0.000005429   -0.000017601    0.000013183
     22        1          -0.000035483    0.000000423   -0.000017627
     23        6          -0.000040104    0.000009468    0.000006719
     24        1          -0.000009464    0.000035115    0.000011558
     25        8           0.000003107    0.000030089    0.000007414
     26        6           0.000000632   -0.000012115    0.000017245
     27        1           0.000009299    0.000014394    0.000004075
     28        7          -0.000029162    0.000060611    0.000006351
     29        6           0.000076463   -0.000098347    0.000045240
     30        8          -0.000035281   -0.000005886    0.000015450
     31        1          -0.000010491    0.000008175    0.000008242
     32        1           0.000002034   -0.000000435    0.000002097
     33        8           0.000004032    0.000410170   -0.001747725
     34        8           0.000001946   -0.000023622    0.000012350
     35       17           0.000164256   -0.000445594    0.000317308
     36        1           0.000001537    0.000017064    0.000017483
     37        1           0.000533047   -0.000488624    0.000936254
     38        1          -0.000805416    0.000497559    0.000241909
     39        1           0.000039787    0.000021812   -0.000060797
     40        1           0.000000295   -0.000017869    0.000006055
     41        1          -0.000015728    0.000013383    0.000023730
     42        8           0.000015926    0.000030416    0.000016621
     43        1           0.000003985    0.000027897    0.000013627
     44        1          -0.000021384   -0.000053363   -0.000010366
     45        1           0.000209087    0.000066042    0.000173715
     46        1           0.000036463   -0.000067896    0.000006320
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001747725 RMS     0.000209640
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun 15 03:47:13 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002215031 RMS     0.000222353
 Search for a local minimum.
 Step number   4 out of a maximum of  257
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22235D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.53D-04 DEPred=-1.93D-04 R= 7.93D-01
 TightC=F SS=  1.41D+00  RLast= 6.16D-01 DXNew= 8.4853D-01 1.8475D+00
 Trust test= 7.93D-01 RLast= 6.16D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0  0
     Eigenvalues ---    0.00030   0.00128   0.00189   0.00219   0.00223
     Eigenvalues ---    0.00271   0.00277   0.00305   0.00320   0.00322
     Eigenvalues ---    0.00331   0.00423   0.00582   0.00741   0.00810
     Eigenvalues ---    0.01019   0.01168   0.01277   0.01387   0.01820
     Eigenvalues ---    0.01936   0.01963   0.02070   0.02489   0.02815
     Eigenvalues ---    0.02972   0.03060   0.03306   0.03379   0.03580
     Eigenvalues ---    0.03769   0.03891   0.03983   0.04186   0.04360
     Eigenvalues ---    0.04468   0.04581   0.04643   0.04694   0.04715
     Eigenvalues ---    0.04779   0.04832   0.04860   0.04883   0.04922
     Eigenvalues ---    0.04932   0.04961   0.05012   0.05055   0.05267
     Eigenvalues ---    0.05676   0.05906   0.05928   0.06175   0.06301
     Eigenvalues ---    0.06560   0.08894   0.09248   0.09649   0.10191
     Eigenvalues ---    0.10368   0.10746   0.12607   0.12642   0.12696
     Eigenvalues ---    0.12990   0.13023   0.13489   0.13587   0.14208
     Eigenvalues ---    0.14231   0.15264   0.15298   0.15542   0.15631
     Eigenvalues ---    0.15835   0.16019   0.16284   0.17169   0.18663
     Eigenvalues ---    0.19226   0.19451   0.20043   0.20376   0.20510
     Eigenvalues ---    0.23671   0.25023   0.25497   0.25623   0.26272
     Eigenvalues ---    0.27279   0.27972   0.30420   0.30636   0.31432
     Eigenvalues ---    0.31592   0.33999   0.34362   0.34836   0.34874
     Eigenvalues ---    0.35002   0.35059   0.35167   0.35172   0.35261
     Eigenvalues ---    0.35297   0.35523   0.35533   0.35733   0.35764
     Eigenvalues ---    0.36071   0.36131   0.36204   0.36285   0.36620
     Eigenvalues ---    0.38159   0.45855   0.46900   0.47341   0.47576
     Eigenvalues ---    0.47990   0.48323   0.53935   0.55044   0.55120
     Eigenvalues ---    0.57115   0.57441   0.57820   0.65877   0.66845
     Eigenvalues ---    0.88765   0.88900
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-3.35129802D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.53D-04 SmlDif=  1.00D-05
 RMS Error=  0.7534534853D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.76072    0.23928
 Iteration  1 RMS(Cart)=  0.02184931 RMS(Int)=  0.00067703
 Iteration  2 RMS(Cart)=  0.00078023 RMS(Int)=  0.00005556
 Iteration  3 RMS(Cart)=  0.00000240 RMS(Int)=  0.00005551
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005551
 ITry= 1 IFail=0 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91662   0.00005  -0.00018  -0.00005  -0.00023   2.91639
    R2        2.86195   0.00000   0.00013  -0.00002   0.00011   2.86206
    R3        2.78399  -0.00003   0.00011  -0.00005   0.00006   2.78404
    R4        2.05240  -0.00003   0.00009   0.00004   0.00013   2.05253
    R5        2.88150  -0.00001   0.00005   0.00002   0.00007   2.88158
    R6        2.88285   0.00000  -0.00003  -0.00001  -0.00005   2.88281
    R7        2.05626  -0.00002   0.00000  -0.00001  -0.00001   2.05625
    R8        2.05264  -0.00001   0.00001  -0.00001  -0.00001   2.05264
    R9        2.05123   0.00000   0.00000   0.00000   0.00000   2.05123
   R10        2.04698   0.00000  -0.00001   0.00000  -0.00002   2.04696
   R11        2.05365   0.00001   0.00001  -0.00001   0.00000   2.05365
   R12        2.05305   0.00000  -0.00003  -0.00003  -0.00006   2.05299
   R13        2.04997   0.00000   0.00000   0.00000   0.00001   2.04998
   R14        2.27984  -0.00001   0.00022   0.00006   0.00028   2.28012
   R15        2.47387  -0.00005  -0.00027  -0.00020  -0.00047   2.47340
   R16        1.90522   0.00000   0.00000   0.00000   0.00000   1.90521
   R17        1.90853   0.00004  -0.00001   0.00009   0.00008   1.90861
   R18        3.81525   0.00004  -0.00062   0.00011  -0.00051   3.81473
   R19        3.81531  -0.00037  -0.00040  -0.00071  -0.00110   3.81421
   R20        4.13943  -0.00002   0.00491   0.00499   0.00990   4.14934
   R21        4.49133  -0.00001   0.00200   0.00375   0.00575   4.49709
   R22        2.05083   0.00000   0.00001   0.00002   0.00003   2.05086
   R23        2.05237  -0.00003  -0.00008  -0.00006  -0.00014   2.05224
   R24        2.05320   0.00000  -0.00004   0.00004   0.00001   2.05321
   R25        2.88024  -0.00001  -0.00002   0.00004   0.00002   2.88026
   R26        2.05048   0.00001   0.00001  -0.00002  -0.00001   2.05047
   R27        2.88274   0.00003   0.00000   0.00013   0.00013   2.88287
   R28        2.90729  -0.00012   0.00014  -0.00007   0.00007   2.90737
   R29        2.05483   0.00001   0.00001   0.00000   0.00002   2.05485
   R30        2.05276   0.00003  -0.00002   0.00003   0.00002   2.05278
   R31        2.05006   0.00000   0.00000   0.00001   0.00001   2.05007
   R32        2.47438   0.00000   0.00000  -0.00013  -0.00013   2.47425
   R33        1.81425   0.00001   0.00000   0.00002   0.00002   1.81426
   R34        2.77875  -0.00018  -0.00034   0.00014  -0.00020   2.77855
   R35        2.85978  -0.00009   0.00004  -0.00037  -0.00032   2.85945
   R36        2.05466   0.00004  -0.00003   0.00010   0.00007   2.05473
   R37        1.91984  -0.00048   0.00014  -0.00012   0.00003   1.91986
   R38        1.90658  -0.00001   0.00000  -0.00009  -0.00009   1.90648
   R39        2.28053   0.00003   0.00005   0.00015   0.00019   2.28072
   R40        1.80047   0.00034  -0.00008  -0.00029  -0.00037   1.80010
   R41        1.81325   0.00037  -0.00004   0.00029   0.00025   1.81350
   R42        3.71082  -0.00018  -0.00827  -0.01347  -0.02174   3.68908
   R43        1.80381   0.00001  -0.00003  -0.00001  -0.00004   1.80377
   R44        1.80336   0.00003   0.00002   0.00003   0.00005   1.80341
   R45        1.81471  -0.00001   0.00003   0.00001   0.00004   1.81475
    A1        2.01978   0.00009   0.00099   0.00079   0.00178   2.02156
    A2        1.96081   0.00002   0.00013   0.00029   0.00042   1.96123
    A3        1.89766  -0.00005  -0.00017  -0.00032  -0.00049   1.89718
    A4        1.88106  -0.00010  -0.00004  -0.00066  -0.00070   1.88036
    A5        1.83018  -0.00001  -0.00077  -0.00014  -0.00091   1.82927
    A6        1.86402   0.00005  -0.00031  -0.00003  -0.00034   1.86368
    A7        1.97326  -0.00005   0.00001  -0.00017  -0.00016   1.97310
    A8        1.96879   0.00010   0.00028   0.00051   0.00079   1.96959
    A9        1.81306  -0.00001  -0.00019  -0.00013  -0.00032   1.81273
   A10        1.94802  -0.00003  -0.00003  -0.00004  -0.00007   1.94795
   A11        1.86609   0.00002  -0.00007  -0.00007  -0.00014   1.86594
   A12        1.88424  -0.00002  -0.00003  -0.00015  -0.00018   1.88406
   A13        1.94118  -0.00001   0.00006  -0.00001   0.00005   1.94124
   A14        1.90849   0.00000  -0.00003  -0.00001  -0.00004   1.90845
   A15        1.95265   0.00000   0.00001   0.00002   0.00003   1.95267
   A16        1.88225   0.00000  -0.00004  -0.00002  -0.00006   1.88219
   A17        1.89084   0.00000   0.00001   0.00003   0.00004   1.89088
   A18        1.88631   0.00000  -0.00001  -0.00002  -0.00002   1.88629
   A19        1.96692   0.00000   0.00005  -0.00002   0.00002   1.96694
   A20        1.94247   0.00000   0.00000   0.00011   0.00011   1.94259
   A21        1.91641   0.00000  -0.00008  -0.00012  -0.00019   1.91622
   A22        1.88659   0.00001   0.00001   0.00016   0.00017   1.88676
   A23        1.86944  -0.00001  -0.00004  -0.00016  -0.00020   1.86925
   A24        1.87846   0.00000   0.00005   0.00002   0.00008   1.87853
   A25        2.15092  -0.00003  -0.00027  -0.00056  -0.00084   2.15008
   A26        1.98939   0.00004   0.00045   0.00064   0.00109   1.99048
   A27        2.14223  -0.00001  -0.00020  -0.00007  -0.00027   2.14196
   A28        1.89897   0.00005   0.00007   0.00013   0.00020   1.89917
   A29        1.92464  -0.00001   0.00009  -0.00021  -0.00012   1.92452
   A30        1.99997  -0.00009  -0.00130  -0.00059  -0.00190   1.99806
   A31        1.86065  -0.00003   0.00011   0.00013   0.00024   1.86089
   A32        1.93030   0.00005   0.00056   0.00126   0.00183   1.93213
   A33        1.84403   0.00002   0.00057  -0.00069  -0.00012   1.84391
   A34        1.48797  -0.00004  -0.00085  -0.00086  -0.00173   1.48624
   A35        1.60172   0.00052  -0.00126   0.00103  -0.00024   1.60148
   A36        1.57315   0.00031  -0.00025  -0.00091  -0.00117   1.57198
   A37        1.62035  -0.00079   0.00234   0.00074   0.00307   1.62342
   A38        1.88853  -0.00002  -0.00021  -0.00035  -0.00056   1.88797
   A39        1.94472  -0.00001   0.00001   0.00008   0.00009   1.94480
   A40        1.88418   0.00004   0.00022   0.00040   0.00061   1.88479
   A41        1.95236  -0.00001  -0.00002  -0.00020  -0.00022   1.95214
   A42        1.87456   0.00001   0.00014  -0.00003   0.00011   1.87467
   A43        1.91684  -0.00001  -0.00012   0.00012   0.00000   1.91684
   A44        1.88253   0.00000   0.00000   0.00028   0.00028   1.88281
   A45        1.88507   0.00001  -0.00001   0.00011   0.00009   1.88517
   A46        1.84109   0.00003   0.00000   0.00015   0.00015   1.84124
   A47        1.94561   0.00006  -0.00001   0.00004   0.00004   1.94565
   A48        1.93382  -0.00003   0.00006  -0.00041  -0.00035   1.93347
   A49        1.96994  -0.00008  -0.00004  -0.00013  -0.00016   1.96977
   A50        1.95826  -0.00004   0.00003   0.00007   0.00010   1.95835
   A51        1.95767   0.00003   0.00000   0.00007   0.00007   1.95774
   A52        1.91429   0.00001   0.00000   0.00000   0.00000   1.91429
   A53        1.88808  -0.00001  -0.00006  -0.00012  -0.00018   1.88790
   A54        1.86489   0.00002   0.00004  -0.00004   0.00000   1.86489
   A55        1.87656  -0.00001  -0.00001   0.00001   0.00000   1.87656
   A56        1.91966  -0.00002   0.00009  -0.00002   0.00007   1.91973
   A57        2.00486  -0.00014   0.00008  -0.00073  -0.00064   2.00421
   A58        1.97834   0.00005  -0.00046  -0.00003  -0.00050   1.97784
   A59        1.88801   0.00005  -0.00013  -0.00011  -0.00024   1.88778
   A60        1.89469   0.00003   0.00002   0.00092   0.00094   1.89562
   A61        1.86459   0.00003  -0.00010  -0.00013  -0.00023   1.86436
   A62        1.82085   0.00000   0.00067   0.00013   0.00080   1.82165
   A63        1.97785   0.00057   0.00091   0.00098   0.00189   1.97974
   A64        1.90400  -0.00090   0.00016  -0.00005   0.00011   1.90411
   A65        1.87409   0.00010  -0.00175   0.00062  -0.00113   1.87296
   A66        1.90776   0.00012  -0.00024  -0.00239  -0.00263   1.90513
   A67        1.92583  -0.00031   0.00027   0.00030   0.00057   1.92640
   A68        1.87109   0.00040   0.00063   0.00058   0.00122   1.87231
   A69        1.98385   0.00008  -0.00014   0.00028   0.00014   1.98399
   A70        2.14502  -0.00001  -0.00006  -0.00011  -0.00017   2.14485
   A71        2.15361  -0.00007   0.00022  -0.00016   0.00006   2.15366
   A72        1.83817   0.00113   0.01027   0.00757   0.01768   1.85586
   A73        2.14836  -0.00011   0.02268   0.04671   0.06992   2.21828
   A74        1.58138  -0.00003   0.02241   0.01030   0.03274   1.61412
   A75        2.09807   0.00007   0.00178   0.00262   0.00441   2.10248
   A76        2.16157  -0.00010   0.00037  -0.00316  -0.00278   2.15879
   A77        1.87619   0.00003  -0.00008  -0.00040  -0.00047   1.87572
   A78        1.91703  -0.00003   0.00004  -0.00009  -0.00005   1.91698
   A79        2.80769  -0.00222  -0.00300  -0.02059  -0.02359   2.78410
   A80        3.22207  -0.00027   0.00108   0.00177   0.00283   3.22490
   A81        3.19350  -0.00048   0.00209  -0.00018   0.00190   3.19541
   A82        3.14185   0.00011   0.00419   0.00029   0.00448   3.14633
   A83        3.12212  -0.00019   0.00337   0.00166   0.00504   3.12716
    D1       -1.35877  -0.00001   0.00139   0.00093   0.00233  -1.35645
    D2        0.87219  -0.00001   0.00160   0.00118   0.00278   0.87498
    D3        2.90801   0.00000   0.00159   0.00117   0.00276   2.91077
    D4        2.75383   0.00004   0.00051   0.00095   0.00145   2.75529
    D5       -1.29838   0.00003   0.00072   0.00119   0.00191  -1.29647
    D6        0.73743   0.00004   0.00070   0.00119   0.00189   0.73932
    D7        0.69449   0.00000   0.00092   0.00102   0.00194   0.69643
    D8        2.92546   0.00000   0.00113   0.00126   0.00240   2.92785
    D9       -1.32191   0.00001   0.00111   0.00126   0.00237  -1.31954
   D10       -2.34090  -0.00003  -0.00678  -0.00491  -0.01169  -2.35259
   D11        0.83837  -0.00005  -0.00613  -0.00504  -0.01117   0.82720
   D12       -0.12952  -0.00002  -0.00588  -0.00448  -0.01036  -0.13988
   D13        3.04974  -0.00004  -0.00522  -0.00461  -0.00984   3.03991
   D14        1.85183  -0.00001  -0.00660  -0.00486  -0.01147   1.84036
   D15       -1.25209  -0.00003  -0.00595  -0.00500  -0.01095  -1.26303
   D16       -1.34807   0.00005   0.00173   0.00378   0.00551  -1.34256
   D17        0.68686   0.00004   0.00195   0.00390   0.00585   0.69270
   D18        2.76447   0.00000   0.00188   0.00244   0.00433   2.76880
   D19        2.68968  -0.00001   0.00036   0.00306   0.00342   2.69310
   D20       -1.55858  -0.00002   0.00059   0.00317   0.00376  -1.55482
   D21        0.51904  -0.00006   0.00051   0.00172   0.00223   0.52127
   D22        0.73108   0.00002   0.00140   0.00354   0.00494   0.73602
   D23        2.76600   0.00001   0.00163   0.00365   0.00528   2.77128
   D24       -1.43957  -0.00003   0.00155   0.00220   0.00375  -1.43581
   D25       -0.90431   0.00003   0.00055   0.00003   0.00058  -0.90373
   D26       -2.98120   0.00003   0.00059   0.00006   0.00065  -2.98055
   D27        1.21289   0.00003   0.00061   0.00007   0.00069   1.21357
   D28        3.13710  -0.00003   0.00019  -0.00050  -0.00032   3.13679
   D29        1.06022  -0.00003   0.00022  -0.00047  -0.00025   1.05997
   D30       -1.02888  -0.00003   0.00024  -0.00046  -0.00021  -1.02910
   D31        1.08021   0.00000   0.00029  -0.00026   0.00003   1.08023
   D32       -0.99668   0.00000   0.00032  -0.00023   0.00009  -0.99659
   D33       -3.08578   0.00000   0.00035  -0.00022   0.00013  -3.08565
   D34        0.92553   0.00003  -0.00002   0.00135   0.00133   0.92685
   D35       -1.19720   0.00001  -0.00007   0.00108   0.00101  -1.19620
   D36        3.00791   0.00001  -0.00009   0.00105   0.00096   3.00887
   D37       -3.11351   0.00001   0.00020   0.00152   0.00172  -3.11179
   D38        1.04694   0.00000   0.00015   0.00125   0.00140   1.04834
   D39       -1.03113   0.00000   0.00013   0.00122   0.00136  -1.02978
   D40       -1.06756   0.00001   0.00008   0.00132   0.00140  -1.06616
   D41        3.09290  -0.00001   0.00002   0.00105   0.00108   3.09398
   D42        1.01483  -0.00001   0.00001   0.00103   0.00103   1.01586
   D43        3.09725   0.00003  -0.00058   0.00030  -0.00028   3.09697
   D44       -0.00688   0.00001   0.00008   0.00018   0.00026  -0.00662
   D45       -1.90942  -0.00002  -0.00010  -0.00158  -0.00168  -1.91111
   D46        1.21264  -0.00020   0.00354   0.00009   0.00362   1.21626
   D47        2.21982  -0.00006   0.00034  -0.00232  -0.00197   2.21785
   D48       -0.94130  -0.00025   0.00398  -0.00064   0.00333  -0.93797
   D49        0.21290  -0.00007  -0.00037  -0.00270  -0.00308   0.20983
   D50       -2.94822  -0.00025   0.00327  -0.00102   0.00223  -2.94599
   D51        2.49515  -0.00003   0.00347   0.00903   0.01251   2.50766
   D52        0.33746   0.00017   0.00240   0.01083   0.01323   0.35069
   D53       -1.67626   0.00007   0.00369   0.00990   0.01361  -1.66264
   D54        0.31087   0.00003   0.00375   0.00760   0.01134   0.32221
   D55       -1.84682   0.00024   0.00268   0.00939   0.01206  -1.83476
   D56        2.42265   0.00014   0.00397   0.00847   0.01244   2.43509
   D57       -1.68537  -0.00003   0.00213   0.00747   0.00961  -1.67577
   D58        2.44012   0.00018   0.00106   0.00926   0.01033   2.45045
   D59        0.42640   0.00008   0.00235   0.00834   0.01071   0.43711
   D60       -1.91296   0.00008   0.00288   0.00977   0.01265  -1.90032
   D61        2.24058   0.00018   0.00245   0.01221   0.01467   2.25524
   D62        0.21830   0.00012   0.00256   0.01122   0.01378   0.23207
   D63        1.24810   0.00026  -0.00049   0.00811   0.00760   1.25570
   D64       -0.88155   0.00037  -0.00092   0.01055   0.00962  -0.87192
   D65       -2.90383   0.00031  -0.00081   0.00956   0.00873  -2.89509
   D66        1.69021  -0.00004  -0.00329   0.00357   0.00029   1.69050
   D67       -2.07899  -0.00004   0.00078   0.00169   0.00247  -2.07653
   D68       -1.45269   0.00006   0.00118   0.00396   0.00515  -1.44755
   D69        1.06128   0.00006   0.00526   0.00207   0.00733   1.06861
   D70       -1.04850  -0.00003  -0.00055  -0.00449  -0.00505  -1.05354
   D71       -3.11516  -0.00008  -0.00053  -0.00482  -0.00535  -3.12051
   D72        0.95850   0.00000  -0.00053  -0.00437  -0.00490   0.95360
   D73        3.11816   0.00001  -0.00028  -0.00395  -0.00423   3.11393
   D74        1.05150  -0.00004  -0.00026  -0.00428  -0.00454   1.04696
   D75       -1.15803   0.00003  -0.00025  -0.00383  -0.00408  -1.16211
   D76        1.03841   0.00000  -0.00036  -0.00387  -0.00422   1.03419
   D77       -1.02825  -0.00004  -0.00034  -0.00420  -0.00453  -1.03278
   D78        3.04541   0.00003  -0.00033  -0.00375  -0.00407   3.04133
   D79       -3.09563  -0.00003  -0.00098  -0.00174  -0.00272  -3.09835
   D80        1.05803  -0.00001  -0.00092  -0.00169  -0.00261   1.05542
   D81       -1.02592  -0.00002  -0.00091  -0.00174  -0.00265  -1.02858
   D82       -1.03050   0.00001  -0.00099  -0.00131  -0.00230  -1.03279
   D83        3.12316   0.00003  -0.00094  -0.00125  -0.00219   3.12098
   D84        1.03921   0.00002  -0.00092  -0.00131  -0.00223   1.03698
   D85        1.15913  -0.00003  -0.00095  -0.00192  -0.00287   1.15627
   D86       -0.97039  -0.00001  -0.00089  -0.00186  -0.00276  -0.97315
   D87       -3.05435  -0.00002  -0.00088  -0.00192  -0.00280  -3.05715
   D88        3.11940   0.00000  -0.00086  -0.00336  -0.00422   3.11517
   D89       -0.97157  -0.00004  -0.00117  -0.00273  -0.00391  -0.97547
   D90        1.03865   0.00002  -0.00070  -0.00265  -0.00335   1.03530
   D91        1.08664   0.00000  -0.00089  -0.00357  -0.00446   1.08218
   D92       -3.00432  -0.00005  -0.00120  -0.00294  -0.00414  -3.00846
   D93       -0.99411   0.00001  -0.00072  -0.00287  -0.00359  -0.99769
   D94       -1.10935  -0.00001  -0.00090  -0.00321  -0.00410  -1.11345
   D95        1.08287  -0.00005  -0.00121  -0.00258  -0.00379   1.07909
   D96        3.09309   0.00001  -0.00073  -0.00250  -0.00323   3.08986
   D97        3.08805   0.00002   0.00044   0.00045   0.00089   3.08894
   D98       -0.01422   0.00000  -0.00006   0.00021   0.00015  -0.01407
   D99        2.75043   0.00030  -0.00489  -0.00662  -0.01151   2.73892
   D100      -1.40521  -0.00037  -0.00424  -0.00775  -0.01199  -1.41720
   D101       0.64827   0.00000  -0.00345  -0.00830  -0.01175   0.63651
   D102       0.51541   0.00033  -0.00434  -0.00679  -0.01112   0.50429
   D103       2.64296  -0.00035  -0.00369  -0.00792  -0.01161   2.63135
   D104      -1.58675   0.00003  -0.00290  -0.00847  -0.01137  -1.59812
   D105      -1.43900   0.00030  -0.00507  -0.00730  -0.01237  -1.45137
   D106       0.68854  -0.00037  -0.00442  -0.00843  -0.01285   0.67569
   D107       2.74202   0.00000  -0.00364  -0.00898  -0.01262   2.72941
   D108       0.75317   0.00006   0.00286   0.00110   0.00396   0.75714
   D109      -2.42797   0.00007   0.00336   0.00135   0.00470  -2.42326
   D110       3.00311  -0.00008   0.00263   0.00086   0.00349   3.00660
   D111      -0.17803  -0.00006   0.00312   0.00110   0.00423  -0.17380
   D112      -1.29665  -0.00003   0.00284   0.00117   0.00401  -1.29264
   D113       1.80540  -0.00001   0.00334   0.00141   0.00475   1.81015
   D114       0.59277   0.00020   0.06685  -0.05229   0.01456   0.60733
   D115      -1.57866   0.00000   0.06577  -0.05190   0.01387  -1.56479
   D116       2.61697   0.00007   0.06522  -0.05128   0.01395   2.63091
   D117      -2.17613  -0.00010  -0.03775  -0.05439  -0.09157  -2.26770
   D118       1.99380   0.00076  -0.02731   0.09833   0.07126   2.06506
   D119       0.09487  -0.00057  -0.06742   0.07111   0.00343   0.09831
         Item               Value     Threshold  Converged?
 Maximum Force            0.002215     0.000450     NO 
 RMS     Force            0.000222     0.000300     YES
 Maximum Displacement     0.158876     0.001800     NO 
 RMS     Displacement     0.022073     0.001200     NO 
 Predicted change in Energy=-6.544649D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun 15 03:47:15 2021, MaxMem=  4294967296 cpu:        32.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.950105    0.099037   -0.423779
      2          6           0       -4.295795    0.837175   -0.262513
      3          6           0       -5.495329   -0.013054   -0.666791
      4          1           0       -5.361477   -0.435638   -1.658435
      5          1           0       -6.385548    0.607696   -0.687199
      6          1           0       -5.667602   -0.824943    0.029262
      7          6           0       -4.477600    1.440723    1.126685
      8          1           0       -3.645283    2.074617    1.420698
      9          1           0       -4.595756    0.667455    1.880574
     10          1           0       -5.370113    2.057055    1.145464
     11          6           0       -2.614312   -0.904931    0.659320
     12          8           0       -1.527609   -0.977697    1.178586
     13          7           0       -1.812320    1.027222   -0.543744
     14          1           0       -1.801512    1.409489   -1.476595
     15          1           0       -1.929308    1.807440    0.086861
     16         29           0       -0.020962    0.218621   -0.083062
     17          1           0        4.975753    0.283177   -0.336086
     18          1           0        4.603670   -2.153369   -0.087451
     19          1           0        3.975953   -1.901706    1.536909
     20          6           0        4.636988   -1.495754    0.776158
     21          6           0        4.261686   -0.066533    0.402570
     22          1           0        3.675758    0.549253    2.412802
     23          6           0        4.336837    0.864209    1.608957
     24          1           0        4.091263    1.890419    1.350891
     25          8           0        3.541718    1.921453   -1.471646
     26          6           0        2.892668   -0.027149   -0.298329
     27          1           0        5.645314   -1.518865    1.176289
     28          7           0        1.766214   -0.499974    0.519868
     29          6           0        2.544957    1.335197   -0.857577
     30          8           0        1.442956    1.821863   -0.784283
     31          1           0        3.251525    2.757085   -1.844790
     32          1           0        5.344479    0.860732    2.010882
     33          8           0        1.291376   -3.320836   -0.093512
     34          8           0       -0.112794    1.494774    1.701386
     35         17           0       -0.050793   -1.141954   -2.035287
     36          1           0       -0.421480    1.142335    2.533008
     37          1           0        1.894673   -3.993936   -0.394108
     38          1           0        0.837295   -2.997119   -0.874517
     39          1           0        0.525696    2.176162    1.898309
     40          1           0       -4.231974    1.654824   -0.977624
     41          1           0       -2.979185   -0.481633   -1.341225
     42          8           0       -3.595080   -1.720249    0.953402
     43          1           0       -3.305336   -2.353317    1.614839
     44          1           0        2.940281   -0.673249   -1.171570
     45          1           0        1.740929   -1.515357    0.497363
     46          1           0        1.891276   -0.224652    1.482351
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543287   0.000000
     3  C    2.559255   1.524864   0.000000
     4  H    2.761334   2.168946   1.086210   0.000000
     5  H    3.482871   2.144781   1.085465   1.755154   0.000000
     6  H    2.905818   2.174770   1.083205   1.758862   1.755339
     7  C    2.556814   1.525515   2.523053   3.472588   2.761227
     8  H    2.790750   2.188066   3.484057   4.327559   3.755548
     9  H    2.888133   2.170623   2.785928   3.785199   3.130556
    10  H    3.486086   2.150504   2.754142   3.751725   2.547627
    11  C    1.514534   2.590771   3.294583   3.624795   4.280581
    12  O    2.398005   3.610177   4.480933   4.800111   5.440055
    13  N    1.473252   2.506562   3.829082   3.997375   4.594670
    14  H    2.035921   2.832488   4.040260   4.013840   4.720107
    15  H    2.054610   2.581421   4.074150   4.456146   4.679383
    16  Cu   2.951316   4.323078   5.510273   5.606331   6.405022
    17  H    7.928482   9.288376  10.480491  10.446226  11.371357
    18  H    7.889611   9.390126  10.339553  10.233413  11.346633
    19  H    7.471115   8.897258   9.905983   9.977333  10.890567
    20  C    7.845202   9.290641  10.341391  10.345066  11.316458
    21  C    7.260867   8.630730   9.815586   9.848311  10.724074
    22  H    7.221562   8.413434   9.690662   9.960753  10.528214
    23  C    7.603751   8.833202  10.130159  10.316140  10.968485
    24  H    7.479263   8.605530   9.979830  10.189253  10.750012
    25  O    6.823708   8.004016   9.276763   9.211821  10.044497
    26  C    5.845482   7.240327   8.396098   8.375420   9.308036
    27  H    8.891516  10.317302  11.392030  11.417464  12.358660
    28  N    4.846953   6.256839   7.373959   7.453397   8.314756
    29  C    5.649069   6.884622   8.154777   8.141801   8.961708
    30  O    4.732555   5.845949   7.177780   7.222241   7.922696
    31  H    6.895267   7.946804   9.250341   9.187600   9.941482
    32  H    8.678011   9.904734  11.199771  11.391310  12.038986
    33  O    5.458459   6.966641   7.571621   7.418477   8.644130
    34  O    3.809822   4.667637   6.070708   6.524075   6.770501
    35  Cl   3.541614   5.007965   5.726270   5.370685   6.708780
    36  H    4.028027   4.787314   6.108812   6.667965   6.798946
    37  H    6.342333   7.853588   8.398447   8.179958   9.477498
    38  H    4.912611   6.436223   7.003565   6.752813   8.074604
    39  H    4.667734   5.450580   6.901098   7.357359   7.543887
    40  H    2.090551   1.088121   2.115302   2.471702   2.412199
    41  H    1.086154   2.153214   2.646773   2.403757   3.635614
    42  O    2.371165   2.917168   3.024978   3.404714   3.987180
    43  H    3.208769   3.832062   3.934303   4.315036   4.853317
    44  H    5.987676   7.447721   8.476448   8.319415   9.425843
    45  H    5.045847   6.523332   7.481685   7.500495   8.482344
    46  H    5.213164   6.515510   7.695812   7.906420   8.596834
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784544   0.000000
     8  H    3.799121   1.086746   0.000000
     9  H    2.608345   1.086395   1.759259   0.000000
    10  H    3.104887   1.084803   1.746740   1.752428   0.000000
    11  C    3.118646   3.031891   3.243502   2.808911   4.074817
    12  O    4.299282   3.814957   3.722873   3.551456   4.896494
    13  N    4.315327   3.172543   2.883716   3.708674   4.070856
    14  H    4.712425   3.733563   3.498027   4.430463   4.475427
    15  H    4.572483   2.776600   2.189766   3.409827   3.608612
    16  Cu   5.743360   4.776886   4.340704   4.998606   5.788137
    17  H   10.707120   9.635637   8.978742   9.832347  10.600876
    18  H   10.357479   9.841803   9.391251   9.821385  10.896058
    19  H    9.819907   9.099597   8.596970   8.955048  10.157459
    20  C   10.353378   9.582353   9.042068   9.546873  10.625484
    21  C    9.965204   8.897824   8.254772   9.009856   9.891059
    22  H    9.740024   8.302172   7.543782   8.289462   9.257829
    23  C   10.268275   8.846426   8.075566   8.938887   9.790944
    24  H   10.215447   8.583584   7.739053   8.788658   9.465073
    25  O    9.726613   8.443452   7.748683   8.889791   9.289154
    26  C    8.603605   7.648932   7.079356   7.829853   8.643031
    27  H   11.392071  10.546801   9.964338  10.495501  11.581355
    28  N    7.457072   6.566562   6.060059   6.609771   7.606374
    29  C    8.538081   7.298270   6.637496   7.676793   8.196438
    30  O    7.630693   6.232981   5.551216   6.700759   7.084995
    31  H    9.792539   8.384619   7.661274   8.934468   9.152284
    32  H   11.315222   9.878837   9.090525   9.942968  10.815850
    33  O    7.394047   7.579077   7.468223   7.379824   8.650561
    34  O    6.247638   4.402810   3.590750   4.562183   5.316447
    35  Cl   5.992612   6.022035   5.933846   6.266149   6.974668
    36  H    6.136833   4.303357   3.535433   4.251560   5.220245
    37  H    8.210345   8.512003   8.414985   8.308334   9.579242
    38  H    6.917286   7.207451   7.147309   7.108985   8.255720
    39  H    7.131404   5.115588   4.199463   5.339081   5.944874
    40  H    3.037119   2.129387   2.504472   3.045740   2.442264
    41  H    3.037052   3.468613   3.821822   3.783344   4.283117
    42  O    2.439458   3.286428   3.823859   2.749933   4.177996
    43  H    3.229595   4.000904   4.445206   3.295582   4.892341
    44  H    8.692563   8.048341   7.592119   8.240444   9.049080
    45  H    7.455342   6.914084   6.538482   6.843356   7.984302
    46  H    7.720651   6.592613   5.995325   6.560185   7.618887
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206589   0.000000
    13  N    2.413249   2.658417   0.000000
    14  H    3.252587   3.581015   1.008195   0.000000
    15  H    2.855504   3.018314   1.009995   1.618361   0.000000
    16  Cu   2.922151   2.300634   2.018669   2.555476   2.488976
    17  H    7.746711   6.795421   6.831886   6.964242   7.083935
    18  H    7.363120   6.370057   7.175604   7.459895   7.641871
    19  H    6.722746   5.592082   6.812624   7.309195   7.122676
    20  C    7.276269   6.199402   7.049903   7.414150   7.382579
    21  C    6.931679   5.911713   6.243826   6.517075   6.476099
    22  H    6.689868   5.561465   6.252089   6.772585   6.197565
    23  C    7.235340   6.161945   6.517118   6.891828   6.516981
    24  H    7.297739   6.310903   6.259956   6.553684   6.152393
    25  O    7.101139   6.413024   5.506939   5.367703   5.689822
    26  C    5.658129   4.756434   4.827923   5.048521   5.173543
    27  H    8.298530   7.193309   8.065816   8.430200   8.344224
    28  N    4.401415   3.392845   4.033548   4.512271   4.378189
    29  C    5.825566   5.106979   4.379407   4.390956   4.597176
    30  O    5.097139   4.529310   3.359485   3.343041   3.482997
    31  H    7.354521   6.777132   5.507057   5.242591   5.610181
    32  H    8.263573   7.162271   7.600895   7.970497   7.583277
    33  O    4.653789   3.880104   5.361087   5.818493   6.058429
    34  O    3.619680   2.896228   2.854400   3.599806   2.450342
    35  Cl   3.726757   3.540755   3.167492   3.144363   4.090386
    36  H    3.537021   2.748184   3.378474   4.248856   2.949499
    37  H    5.566202   4.825254   6.243093   6.635553   6.964921
    38  H    4.317812   3.726401   4.829616   5.171460   5.626912
    39  H    4.570326   3.831565   3.570715   4.170571   3.073166
    40  H    3.442203   4.346608   2.537096   2.493252   2.541395
    41  H    2.077136   2.950017   2.067412   2.231946   2.895087
    42  O    1.308867   2.208287   3.601149   4.349372   3.996284
    43  H    1.867713   2.289751   4.279792   5.096780   4.641129
    44  H    5.853148   5.057465   5.086549   5.188009   5.608062
    45  H    4.400793   3.381787   4.491569   5.000013   4.967911
    46  H    4.630387   3.513989   4.403280   5.006242   4.546829
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.003534   0.000000
    18  H    5.197459   2.477301   0.000000
    19  H    4.805770   3.046543   1.759519   0.000000
    20  C    5.037246   2.125192   1.085997   1.086511   0.000000
    21  C    4.319517   1.085266   2.170705   2.176287   1.524169
    22  H    4.472628   3.052404   3.796901   2.620021   2.790094
    23  C    4.719124   2.128145   3.471999   2.790290   2.520530
    24  H    4.664925   2.492276   4.322454   3.798436   3.477686
    25  O    4.185748   2.455586   4.432596   4.884312   4.234329
    26  C    2.931891   2.106412   2.737299   2.838233   2.520710
    27  H    6.059003   2.446006   1.756320   1.750251   1.085062
    28  N    2.018391   3.412788   3.339717   2.807520   3.049362
    29  C    2.903542   2.699531   4.123286   4.273038   3.880717
    30  O    2.281480   3.879316   5.126222   5.066455   4.862448
    31  H    4.500739   3.371850   5.387866   5.802156   5.184160
    32  H    5.795245   2.444951   3.746546   3.119067   2.752837
    33  O    3.774931   5.159689   3.512023   3.446615   3.909012
    34  O    2.195735   5.613605   6.225264   5.317987   5.688562
    35  Cl   2.379756   5.494038   5.145974   5.436220   5.477654
    36  H    2.803121   6.172518   6.555959   5.440204   5.969434
    37  H    4.638108   5.271633   3.289435   3.526752   3.889824
    38  H    3.421110   5.308210   3.939158   4.106833   4.406416
    39  H    2.838421   5.327187   6.270403   5.353867   5.625381
    40  H    4.538230   9.331410   9.662470   9.292031   9.573943
    41  H    3.290048   8.054582   7.865516   7.659909   7.969809
    42  O    4.196165   8.895824   8.275897   7.595653   8.237036
    43  H    4.503870   8.906944   8.092598   7.295697   8.032392
    44  H    3.278603   2.399153   2.476475   3.149219   2.710899
    45  H    2.539259   3.793870   2.990711   2.495045   2.909514
    46  H    2.510710   3.616435   3.679852   2.676073   3.106983
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182553   0.000000
    23  C    1.525548   1.087378   0.000000
    24  H    2.181288   1.760405   1.086283   0.000000
    25  O    2.825443   4.121873   3.352625   2.875705   0.000000
    26  C    1.538512   2.880226   2.553015   2.798861   2.365373
    27  H    2.149962   3.112110   2.752882   3.750837   4.824154
    28  N    2.535549   2.886249   3.107284   3.436631   3.603033
    29  C    2.549505   3.548493   3.084875   2.752574   1.309316
    30  O    3.594426   4.101986   3.875467   3.402528   2.210698
    31  H    3.747515   4.814726   4.085247   3.415940   0.960068
    32  H    2.149169   1.744474   1.084850   1.751112   4.062398
    33  O    4.433884   5.190807   5.448655   6.089569   5.868977
    34  O    4.822932   3.969036   4.495038   4.237154   4.858564
    35  Cl   5.069236   6.044242   6.046197   6.149644   4.754818
    36  H    5.285089   4.141685   4.855184   4.724604   5.687813
    37  H    4.654239   5.629527   5.794653   6.518870   6.234233
    38  H    4.684628   5.607147   5.772720   6.279234   5.644716
    39  H    4.607009   3.582516   4.041007   3.618644   4.529665
    40  H    8.775548   8.674647   8.985543   8.646025   7.793935
    41  H    7.459446   7.709975   8.002440   7.928768   6.950828
    42  O    8.047792   7.755358   8.368064   8.501459   8.371185
    43  H    7.997424   7.602456   8.291883   8.531626   8.641886
    44  H    2.142926   3.857870   3.470659   3.776237   2.680346
    45  H    2.909001   3.416883   3.692792   4.225150   4.351034
    46  H    2.609553   2.156165   2.680003   3.054628   4.006972
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460748   0.000000
    28  N    1.470343   4.064043   0.000000
    29  C    1.513158   4.679156   2.423149   0.000000
    30  O    2.399304   5.715253   2.682579   1.206906   0.000000
    31  H    3.205040   5.756813   4.290243   1.869650   2.295699
    32  H    3.483126   2.539592   4.108360   4.036149   4.894752
    33  O    3.668033   4.880192   2.925572   4.881999   5.191098
    34  O    3.917641   6.520242   2.984237   3.692885   2.950575
    35  Cl   3.594966   6.549956   3.200386   3.776400   3.546902
    36  H    4.513063   6.762297   3.396457   4.509215   3.865527
    37  H    4.091523   4.760192   3.613810   5.388630   5.846349
    38  H    3.657496   5.432135   3.007148   4.656755   4.857732
    39  H    3.909265   6.354921   3.255869   3.518458   2.857130
    40  H    7.351938  10.595870   6.547052   6.785526   5.680679
    41  H    5.981041   9.044099   5.097335   5.835318   5.017132
    42  O    6.820872   9.245276   5.515478   7.093339   6.399056
    43  H    6.891047   9.000154   5.509489   7.344652   6.762706
    44  H    1.087318   3.680314   2.066257   2.070925   2.935568
    45  H    2.043133   3.962976   1.015947   3.256990   3.587261
    46  H    2.052465   3.982645   1.008868   2.887160   3.086558
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.779416   0.000000
    33  O    6.621955   6.192062   0.000000
    34  O    5.048507   5.502692   5.327612   0.000000
    35  Cl   5.113130   7.034998   3.212388   4.573719   0.000000
    36  H    5.938307   5.796396   5.454574   0.954514   5.121006
    37  H    7.037173   6.422845   0.952570   6.208619   3.822578
    38  H    6.315125   6.597216   0.959663   5.264508   2.361720
    39  H    4.666734   4.996368   5.896660   0.954326   5.178360
    40  H    7.613784  10.063309   7.486403   4.916335   5.140320
    41  H    7.040215   9.073145   5.277836   4.623837   3.081108
    42  O    8.645947   9.364585   5.247415   4.798143   4.672115
    43  H    9.004314   9.236139   4.998431   5.000762   5.038142
    44  H    3.509600   4.273320   3.300123   4.719688   3.148367
    45  H    5.101112   4.574069   1.952175   3.734548   3.124743
    46  H    4.670214   3.658144   3.525561   2.649660   4.121511
                   36         37         38         39         40
    36  H    0.000000
    37  H    6.349319   0.000000
    38  H    5.507343   1.530518   0.000000
    39  H    1.539085   6.723048   5.877797   0.000000
    40  H    5.206442   8.353728   6.881038   5.583745   0.000000
    41  H    4.918212   6.081759   4.594672   5.462843   2.503224
    42  O    4.556455   6.092851   4.961616   5.749406   3.940255
    43  H    4.623769   5.810989   4.875732   5.939137   4.862583
    44  H    5.321811   3.567170   3.148199   4.834616   7.543127
    45  H    3.985372   2.638505   2.212291   4.131193   6.921069
    46  H    2.884679   4.210536   3.788440   2.793159   6.861347
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.679330   0.000000
    43  H    3.513957   0.960326   0.000000
    44  H    5.924996   6.951450   7.042331   0.000000
    45  H    5.169959   5.359380   5.236003   2.221019   0.000000
    46  H    5.635602   5.711103   5.617254   2.888761   1.630559
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.66D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.946080   -0.084466    0.418078
      2          6           0       -4.294062   -0.825137    0.291252
      3          6           0       -5.490644    0.045567    0.659053
      4          1           0       -5.354249    0.511164    1.630890
      5          1           0       -6.382579   -0.571114    0.707972
      6          1           0       -5.661579    0.826403   -0.071980
      7          6           0       -4.479462   -1.488948   -1.069695
      8          1           0       -3.649335   -2.137603   -1.336443
      9          1           0       -4.596468   -0.749407   -1.856868
     10          1           0       -5.373732   -2.102940   -1.060117
     11          6           0       -2.608939    0.869700   -0.708739
     12          8           0       -1.522744    0.916329   -1.232059
     13          7           0       -1.810751   -1.009710    0.577528
     14          1           0       -1.799746   -1.350419    1.526345
     15          1           0       -1.930796   -1.816688   -0.017841
     16         29           0       -0.017753   -0.227405    0.079349
     17          1           0        4.979102   -0.295078    0.328787
     18          1           0        4.613543    2.129163   -0.026803
     19          1           0        3.982904    1.807784   -1.637678
     20          6           0        4.643831    1.433941   -0.860553
     21          6           0        4.265014    0.023706   -0.423715
     22          1           0        3.674612   -0.678608   -2.404047
     23          6           0        4.335898   -0.959640   -1.587890
     24          1           0        4.087787   -1.972736   -1.284428
     25          8           0        3.542009   -1.877455    1.537402
     26          6           0        2.896849    0.019262    0.279936
     27          1           0        5.651671    1.436453   -1.262563
     28          7           0        1.770616    0.458711   -0.556958
     29          6           0        2.546066   -1.316040    0.899264
     30          8           0        1.442600   -1.802300    0.848910
     31          1           0        3.249973   -2.694948    1.947463
     32          1           0        5.342996   -0.976819   -1.990824
     33          8           0        1.304562    3.305272   -0.068230
     34          8           0       -0.115613   -1.580882   -1.646853
     35         17           0       -0.041087    1.218175    1.969585
     36          1           0       -0.424441   -1.264644   -2.492853
     37          1           0        1.910162    3.989259    0.201584
     38          1           0        0.850637    3.017684    0.726878
     39          1           0        0.520686   -2.272137   -1.814268
     40          1           0       -4.231568   -1.610573    1.041713
     41          1           0       -2.972272    0.536253    1.309006
     42          8           0       -3.587807    1.674044   -1.037344
     43          1           0       -3.297184    2.276435   -1.726466
     44          1           0        2.947473    0.703173    1.123716
     45          1           0        1.748221    1.474166   -0.579309
     46          1           0        1.893588    0.140776   -1.506489
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4834497      0.1535237      0.1436950
 Leave Link  202 at Tue Jun 15 03:47:15 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2616.0994965142 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3148
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     227
 GePol: Fraction of low-weight points (<1% of avg)   =       7.21%
 GePol: Cavity surface area                          =    412.994 Ang**2
 GePol: Cavity volume                                =    455.303 Ang**3
 Leave Link  301 at Tue Jun 15 03:47:15 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.46D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   666   666   666   666   666 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Tue Jun 15 03:47:17 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun 15 03:47:17 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22779.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999962    0.008696    0.000033   -0.000504 Ang=   1.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73831305114    
 Leave Link  401 at Tue Jun 15 03:47:24 2021, MaxMem=  4294967296 cpu:       110.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29729712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    384.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.57D-15 for   2417   1282.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    381.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.11D-09 for   2457   2451.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.05D-14 for    387.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.42D-15 for   1300   1174.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     28.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.94D-16 for   2543    544.
 E= -3057.96778658131    
 DIIS: error= 1.52D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96778658131     IErMin= 1 ErrMin= 1.52D-03
 ErrMax= 1.52D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-03 BMatP= 6.16D-03
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.460 Goal=   None    Shift=    0.000
 GapD=    0.460 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.24D-04 MaxDP=1.00D-01              OVMax= 1.09D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.10D-04    CP:  9.95D-01
 E= -3057.96967183297     Delta-E=       -0.001885251667 Rises=F Damp=F
 DIIS: error= 3.07D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96967183297     IErMin= 2 ErrMin= 3.07D-04
 ErrMax= 3.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 6.16D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03
 Coeff-Com: -0.119D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.29D-05 MaxDP=9.35D-03 DE=-1.89D-03 OVMax= 2.73D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.21D-05    CP:  9.96D-01  1.07D+00
 E= -3057.96973467770     Delta-E=       -0.000062844723 Rises=F Damp=F
 DIIS: error= 4.69D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96973467770     IErMin= 3 ErrMin= 4.69D-05
 ErrMax= 4.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.37D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-01 0.287D+00 0.752D+00
 Coeff:     -0.388D-01 0.287D+00 0.752D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.96D-05 MaxDP=2.62D-03 DE=-6.28D-05 OVMax= 4.48D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  9.96D-01  1.08D+00  9.01D-01
 E= -3057.96973821331     Delta-E=       -0.000003535617 Rises=F Damp=F
 DIIS: error= 2.73D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96973821331     IErMin= 4 ErrMin= 2.73D-05
 ErrMax= 2.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-06 BMatP= 1.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-02-0.802D-01 0.346D+00 0.729D+00
 Coeff:      0.451D-02-0.802D-01 0.346D+00 0.729D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.94D-06 MaxDP=1.01D-03 DE=-3.54D-06 OVMax= 2.24D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.90D-06    CP:  9.96D-01  1.07D+00  9.57D-01  9.96D-01
 E= -3057.96973961378     Delta-E=       -0.000001400469 Rises=F Damp=F
 DIIS: error= 2.40D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96973961378     IErMin= 5 ErrMin= 2.40D-05
 ErrMax= 2.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 6.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-02-0.488D-01 0.106D+00 0.299D+00 0.641D+00
 Coeff:      0.384D-02-0.488D-01 0.106D+00 0.299D+00 0.641D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=3.64D-04 DE=-1.40D-06 OVMax= 1.95D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  9.96D-01  1.07D+00  9.76D-01  9.86D-01  9.88D-01
 E= -3057.96973981757     Delta-E=       -0.000000203786 Rises=F Damp=F
 DIIS: error= 2.28D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96973981757     IErMin= 6 ErrMin= 2.28D-05
 ErrMax= 2.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 4.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.809D-02-0.214D-01-0.815D-02 0.325D+00 0.711D+00
 Coeff:      0.101D-02-0.809D-02-0.214D-01-0.815D-02 0.325D+00 0.711D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.26D-04 DE=-2.04D-07 OVMax= 1.88D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.87D-07    CP:  9.96D-01  1.07D+00  9.76D-01  9.91D-01  1.10D+00
                    CP:  1.35D+00
 E= -3057.96973999686     Delta-E=       -0.000000179292 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96973999686     IErMin= 7 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.864D-03 0.124D-01-0.358D-01-0.883D-01-0.107D+00 0.182D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.864D-03 0.124D-01-0.358D-01-0.883D-01-0.107D+00 0.182D+00
 Coeff:      0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.97D-04 DE=-1.79D-07 OVMax= 2.77D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.58D-07    CP:  9.96D-01  1.07D+00  9.70D-01  1.02D+00  1.23D+00
                    CP:  1.58D+00  1.54D+00
 E= -3057.96974020824     Delta-E=       -0.000000211377 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96974020824     IErMin= 8 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 1.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-02 0.136D-01-0.442D-02-0.441D-01-0.297D+00-0.430D+00
 Coeff-Com:  0.574D+00 0.119D+01
 Coeff:     -0.129D-02 0.136D-01-0.442D-02-0.441D-01-0.297D+00-0.430D+00
 Coeff:      0.574D+00 0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.48D-04 DE=-2.11D-07 OVMax= 4.05D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.61D-07    CP:  9.96D-01  1.07D+00  9.66D-01  1.04D+00  1.37D+00
                    CP:  2.01D+00  2.35D+00  2.24D+00
 E= -3057.96974048941     Delta-E=       -0.000000281169 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96974048941     IErMin= 9 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 8.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.467D-03-0.109D-01 0.592D-01 0.122D+00-0.369D-01-0.661D+00
 Coeff-Com: -0.138D+01 0.840D+00 0.207D+01
 Coeff:      0.467D-03-0.109D-01 0.592D-01 0.122D+00-0.369D-01-0.661D+00
 Coeff:     -0.138D+01 0.840D+00 0.207D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.53D-06 MaxDP=5.57D-04 DE=-2.81D-07 OVMax= 1.03D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.74D-06    CP:  9.96D-01  1.07D+00  9.57D-01  1.06D+00  1.66D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3057.96974095475     Delta-E=       -0.000000465343 Rises=F Damp=F
 DIIS: error= 7.23D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96974095475     IErMin=10 ErrMin= 7.23D-06
 ErrMax= 7.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 6.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-03-0.134D-01 0.316D-01 0.851D-01 0.148D+00-0.740D-01
 Coeff-Com: -0.107D+01-0.219D+00 0.105D+01 0.106D+01
 Coeff:      0.958D-03-0.134D-01 0.316D-01 0.851D-01 0.148D+00-0.740D-01
 Coeff:     -0.107D+01-0.219D+00 0.105D+01 0.106D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=3.76D-04 DE=-4.65D-07 OVMax= 6.53D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  9.96D-01  1.07D+00  9.51D-01  1.08D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
 E= -3057.96974106509     Delta-E=       -0.000000110335 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96974106509     IErMin=11 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 1.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-03-0.204D-02-0.990D-03 0.385D-02 0.436D-01 0.990D-01
 Coeff-Com: -0.867D-01-0.175D+00-0.671D-01 0.298D+00 0.887D+00
 Coeff:      0.195D-03-0.204D-02-0.990D-03 0.385D-02 0.436D-01 0.990D-01
 Coeff:     -0.867D-01-0.175D+00-0.671D-01 0.298D+00 0.887D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.48D-07 MaxDP=5.67D-05 DE=-1.10D-07 OVMax= 1.12D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.99D-07    CP:  9.96D-01  1.07D+00  9.49D-01  1.09D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.18D+00
 E= -3057.96974106951     Delta-E=       -0.000000004428 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96974106951     IErMin=12 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.974D-04 0.161D-02-0.550D-02-0.127D-01-0.116D-01 0.473D-01
 Coeff-Com:  0.147D+00-0.118D-01-0.203D+00-0.851D-01 0.281D+00 0.853D+00
 Coeff:     -0.974D-04 0.161D-02-0.550D-02-0.127D-01-0.116D-01 0.473D-01
 Coeff:      0.147D+00-0.118D-01-0.203D+00-0.851D-01 0.281D+00 0.853D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.29D-05 DE=-4.43D-09 OVMax= 2.14D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.15D-08    CP:  9.96D-01  1.07D+00  9.48D-01  1.09D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.20D+00  1.24D+00
 E= -3057.96974107003     Delta-E=       -0.000000000513 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96974107003     IErMin=13 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 4.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.475D-04 0.614D-03-0.850D-03-0.281D-02-0.968D-02-0.395D-02
 Coeff-Com:  0.337D-01 0.331D-01-0.304D-01-0.614D-01-0.940D-01 0.177D+00
 Coeff-Com:  0.958D+00
 Coeff:     -0.475D-04 0.614D-03-0.850D-03-0.281D-02-0.968D-02-0.395D-02
 Coeff:      0.337D-01 0.331D-01-0.304D-01-0.614D-01-0.940D-01 0.177D+00
 Coeff:      0.958D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.12D-08 MaxDP=1.19D-05 DE=-5.13D-10 OVMax= 6.60D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.96D-08    CP:  9.96D-01  1.07D+00  9.49D-01  1.09D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.21D+00  1.34D+00  1.40D+00
 E= -3057.96974107022     Delta-E=       -0.000000000194 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96974107022     IErMin=14 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.436D-04-0.710D-03 0.233D-02 0.546D-02 0.479D-02-0.183D-01
 Coeff-Com: -0.650D-01 0.620D-02 0.848D-01 0.386D-01-0.119D+00-0.359D+00
 Coeff-Com: -0.561D-01 0.148D+01
 Coeff:      0.436D-04-0.710D-03 0.233D-02 0.546D-02 0.479D-02-0.183D-01
 Coeff:     -0.650D-01 0.620D-02 0.848D-01 0.386D-01-0.119D+00-0.359D+00
 Coeff:     -0.561D-01 0.148D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.88D-08 MaxDP=1.11D-05 DE=-1.94D-10 OVMax= 1.20D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.85D-08    CP:  9.96D-01  1.07D+00  9.48D-01  1.09D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.21D+00  1.47D+00  1.60D+00  2.04D+00
 E= -3057.96974107064     Delta-E=       -0.000000000417 Rises=F Damp=F
 DIIS: error= 9.79D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96974107064     IErMin=15 ErrMin= 9.79D-07
 ErrMax= 9.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-11 BMatP= 1.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-04-0.387D-03 0.529D-03 0.168D-02 0.699D-02 0.146D-02
 Coeff-Com: -0.172D-01-0.281D-01 0.218D-01 0.407D-01 0.675D-01-0.127D+00
 Coeff-Com: -0.678D+00 0.463D-01 0.166D+01
 Coeff:      0.295D-04-0.387D-03 0.529D-03 0.168D-02 0.699D-02 0.146D-02
 Coeff:     -0.172D-01-0.281D-01 0.218D-01 0.407D-01 0.675D-01-0.127D+00
 Coeff:     -0.678D+00 0.463D-01 0.166D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.76D-08 MaxDP=2.23D-05 DE=-4.17D-10 OVMax= 1.65D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.43D-08    CP:  9.96D-01  1.07D+00  9.49D-01  1.09D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.22D+00  1.51D+00  1.79D+00  3.00D+00  1.82D+00
 E= -3057.96974107097     Delta-E=       -0.000000000331 Rises=F Damp=F
 DIIS: error= 6.63D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96974107097     IErMin=16 ErrMin= 6.63D-07
 ErrMax= 6.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-11 BMatP= 7.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-04 0.470D-03-0.205D-02-0.444D-02 0.363D-03 0.198D-01
 Coeff-Com:  0.568D-01-0.288D-01-0.727D-01-0.108D-01 0.174D+00 0.274D+00
 Coeff-Com: -0.427D+00-0.149D+01 0.116D+01 0.135D+01
 Coeff:     -0.248D-04 0.470D-03-0.205D-02-0.444D-02 0.363D-03 0.198D-01
 Coeff:      0.568D-01-0.288D-01-0.727D-01-0.108D-01 0.174D+00 0.274D+00
 Coeff:     -0.427D+00-0.149D+01 0.116D+01 0.135D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=3.30D-05 DE=-3.31D-10 OVMax= 2.12D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.36D-08    CP:  9.96D-01  1.07D+00  9.49D-01  1.09D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.24D+00  1.47D+00  2.06D+00  3.00D+00  2.78D+00
                    CP:  2.82D+00
 E= -3057.96974107124     Delta-E=       -0.000000000273 Rises=F Damp=F
 DIIS: error= 2.39D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96974107124     IErMin=17 ErrMin= 2.39D-07
 ErrMax= 2.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 4.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-04 0.346D-03-0.114D-02-0.258D-02-0.206D-02 0.870D-02
 Coeff-Com:  0.320D-01-0.468D-02-0.405D-01-0.178D-01 0.590D-01 0.164D+00
 Coeff-Com:  0.304D-01-0.696D+00-0.418D-01 0.633D+00 0.879D+00
 Coeff:     -0.212D-04 0.346D-03-0.114D-02-0.258D-02-0.206D-02 0.870D-02
 Coeff:      0.320D-01-0.468D-02-0.405D-01-0.178D-01 0.590D-01 0.164D+00
 Coeff:      0.304D-01-0.696D+00-0.418D-01 0.633D+00 0.879D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.41D-08 MaxDP=1.12D-05 DE=-2.73D-10 OVMax= 8.54D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.32D-08    CP:  9.96D-01  1.07D+00  9.49D-01  1.09D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.25D+00  1.45D+00  2.07D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.37D+00
 E= -3057.96974107132     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96974107132     IErMin=18 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 1.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-06-0.131D-04 0.160D-03 0.311D-03-0.553D-03-0.293D-02
 Coeff-Com: -0.338D-02 0.416D-02 0.710D-02-0.303D-02-0.254D-01-0.210D-01
 Coeff-Com:  0.123D+00 0.177D+00-0.323D+00-0.162D+00 0.285D+00 0.946D+00
 Coeff:     -0.108D-06-0.131D-04 0.160D-03 0.311D-03-0.553D-03-0.293D-02
 Coeff:     -0.338D-02 0.416D-02 0.710D-02-0.303D-02-0.254D-01-0.210D-01
 Coeff:      0.123D+00 0.177D+00-0.323D+00-0.162D+00 0.285D+00 0.946D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=2.53D-06 DE=-8.19D-11 OVMax= 2.85D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.75D-09    CP:  9.96D-01  1.07D+00  9.49D-01  1.09D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.26D+00  1.44D+00  2.04D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.44D+00  1.43D+00
 E= -3057.96974107127     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 9.24D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3057.96974107132     IErMin=19 ErrMin= 9.24D-08
 ErrMax= 9.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-13 BMatP= 2.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-05-0.757D-04 0.279D-03 0.600D-03 0.383D-03-0.291D-02
 Coeff-Com: -0.688D-02 0.117D-02 0.109D-01 0.279D-02-0.187D-01-0.409D-01
 Coeff-Com:  0.240D-01 0.195D+00-0.698D-01-0.176D+00-0.126D+00 0.197D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.438D-05-0.757D-04 0.279D-03 0.600D-03 0.383D-03-0.291D-02
 Coeff:     -0.688D-02 0.117D-02 0.109D-01 0.279D-02-0.187D-01-0.409D-01
 Coeff:      0.240D-01 0.195D+00-0.698D-01-0.176D+00-0.126D+00 0.197D+00
 Coeff:      0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.33D-09 MaxDP=2.01D-06 DE= 5.82D-11 OVMax= 1.05D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.93D-09    CP:  9.96D-01  1.07D+00  9.49D-01  1.09D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.26D+00  1.43D+00  2.04D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.44D+00  1.55D+00  1.38D+00
 E= -3057.96974107128     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 8.00D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96974107132     IErMin=20 ErrMin= 8.00D-08
 ErrMax= 8.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-13 BMatP= 9.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.800D-06-0.858D-05-0.414D-05 0.312D-05 0.220D-03 0.543D-03
 Coeff-Com: -0.448D-04-0.926D-03-0.837D-03 0.143D-02 0.520D-02 0.158D-03
 Coeff-Com: -0.384D-01-0.288D-01 0.987D-01 0.311D-01-0.119D+00-0.302D+00
 Coeff-Com:  0.168D+00 0.118D+01
 Coeff:      0.800D-06-0.858D-05-0.414D-05 0.312D-05 0.220D-03 0.543D-03
 Coeff:     -0.448D-04-0.926D-03-0.837D-03 0.143D-02 0.520D-02 0.158D-03
 Coeff:     -0.384D-01-0.288D-01 0.987D-01 0.311D-01-0.119D+00-0.302D+00
 Coeff:      0.168D+00 0.118D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.77D-09 MaxDP=4.70D-07 DE=-1.82D-11 OVMax= 7.60D-07

 Error on total polarization charges =  0.01587
 SCF Done:  E(UBHandHLYP) =  -3057.96974107     A.U. after   20 cycles
            NFock= 20  Conv=0.38D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053165068263D+03 PE=-1.246859827975D+04 EE= 3.741363973906D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Tue Jun 15 04:00:47 2021, MaxMem=  4294967296 cpu:     12764.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11592858D+03


 **** Warning!!: The largest beta MO coefficient is  0.11565843D+03

 Leave Link  801 at Tue Jun 15 04:00:47 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Tue Jun 15 04:00:50 2021, MaxMem=  4294967296 cpu:        31.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun 15 04:00:50 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun 15 04:22:09 2021, MaxMem=  4294967296 cpu:     20354.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.02D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.58D+01 4.94D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.16D-01 6.96D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.38D-03 4.25D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.17D-05 4.16D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.33D-07 2.56D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 1.78D-09 2.37D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.56D-11 2.40D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.95D-13 2.20D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 1.07D-14 4.57D-09.
      2 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 2.00D-15 2.03D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   993 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun 15 06:42:16 2021, MaxMem=  4294967296 cpu:    133968.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Tue Jun 15 06:42:42 2021, MaxMem=  4294967296 cpu:       409.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun 15 06:42:42 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun 15 06:56:11 2021, MaxMem=  4294967296 cpu:     12910.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.34833069D-01-2.45568624D+00-2.47421501D+00
 Polarizability= 2.61183812D+02 2.08630590D+00 2.27835902D+02
                -4.90891654D+00-1.63028535D+00 2.20521345D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012045    0.000007589    0.000002799
      2        6          -0.000000339    0.000002671    0.000005313
      3        6          -0.000001495    0.000004249    0.000000004
      4        1          -0.000001867    0.000001461   -0.000001904
      5        1           0.000001987    0.000003905    0.000002564
      6        1          -0.000000193    0.000002768    0.000000575
      7        6           0.000016025   -0.000004341    0.000000777
      8        1           0.000004485   -0.000018426    0.000016469
      9        1           0.000001105    0.000000312    0.000003168
     10        1           0.000000138   -0.000000450    0.000002766
     11        6          -0.000028406    0.000030116    0.000016075
     12        8           0.000021250    0.000002777    0.000022995
     13        7           0.000013615    0.000002561    0.000002861
     14        1           0.000019989    0.000006039    0.000004780
     15        1           0.000004496    0.000002648   -0.000026834
     16       29           0.000014802   -0.000005366    0.000005115
     17        1          -0.000000482   -0.000000632    0.000000346
     18        1           0.000011762   -0.000001390   -0.000012757
     19        1           0.000003954   -0.000003965   -0.000011966
     20        6          -0.000004653    0.000001970    0.000000290
     21        6           0.000001205    0.000000973   -0.000002416
     22        1           0.000001776   -0.000007862    0.000007998
     23        6           0.000008869   -0.000004520    0.000003113
     24        1           0.000003788   -0.000015396   -0.000000903
     25        8          -0.000002670   -0.000016781   -0.000002465
     26        6           0.000013116    0.000005889   -0.000007014
     27        1          -0.000001185   -0.000003037   -0.000002400
     28        7           0.000035689   -0.000015373   -0.000048546
     29        6          -0.000022489    0.000018867   -0.000017707
     30        8          -0.000008569   -0.000003034   -0.000016264
     31        1           0.000006122    0.000001055    0.000000399
     32        1           0.000000323   -0.000005856   -0.000001269
     33        8           0.000072762   -0.000167919    0.000088595
     34        8          -0.000019699   -0.000001979   -0.000004738
     35       17          -0.000089497    0.000134623   -0.000099509
     36        1          -0.000007818   -0.000009886   -0.000004825
     37        1           0.000032973    0.000026427    0.000019634
     38        1          -0.000037550    0.000056693   -0.000027897
     39        1          -0.000012105    0.000001491    0.000045135
     40        1           0.000001839    0.000010563    0.000004473
     41        1           0.000000919    0.000000155   -0.000008444
     42        8           0.000000407   -0.000009314   -0.000015640
     43        1           0.000001615   -0.000015087   -0.000006566
     44        1          -0.000006409    0.000009500    0.000009782
     45        1          -0.000038572   -0.000045405    0.000057059
     46        1           0.000001033    0.000020717   -0.000003020
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000167919 RMS     0.000028095
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun 15 06:56:12 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000536373 RMS     0.000057738
 Search for a local minimum.
 Step number   5 out of a maximum of  257
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57738D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.71D-05 DEPred=-6.54D-05 R= 8.73D-01
 TightC=F SS=  1.41D+00  RLast= 1.63D-01 DXNew= 1.4270D+00 4.8884D-01
 Trust test= 8.73D-01 RLast= 1.63D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  1  0  0
     Eigenvalues ---    0.00022   0.00095   0.00168   0.00214   0.00216
     Eigenvalues ---    0.00220   0.00246   0.00291   0.00305   0.00314
     Eigenvalues ---    0.00331   0.00390   0.00568   0.00732   0.00827
     Eigenvalues ---    0.00925   0.01159   0.01204   0.01390   0.01810
     Eigenvalues ---    0.01930   0.01959   0.02083   0.02472   0.02861
     Eigenvalues ---    0.02980   0.03047   0.03289   0.03375   0.03569
     Eigenvalues ---    0.03791   0.03888   0.04005   0.04150   0.04318
     Eigenvalues ---    0.04470   0.04585   0.04642   0.04695   0.04705
     Eigenvalues ---    0.04769   0.04824   0.04856   0.04873   0.04902
     Eigenvalues ---    0.04918   0.04961   0.05008   0.05030   0.05232
     Eigenvalues ---    0.05891   0.05912   0.06060   0.06161   0.06298
     Eigenvalues ---    0.06604   0.08850   0.09183   0.09561   0.10040
     Eigenvalues ---    0.10249   0.10678   0.12592   0.12651   0.12739
     Eigenvalues ---    0.12988   0.13012   0.13453   0.13629   0.14198
     Eigenvalues ---    0.14236   0.15252   0.15323   0.15523   0.15639
     Eigenvalues ---    0.15850   0.16007   0.16226   0.17285   0.18676
     Eigenvalues ---    0.19236   0.19359   0.19993   0.20361   0.20486
     Eigenvalues ---    0.24610   0.25462   0.25514   0.26277   0.27230
     Eigenvalues ---    0.27662   0.28861   0.30454   0.30614   0.31382
     Eigenvalues ---    0.31627   0.33850   0.34323   0.34823   0.34864
     Eigenvalues ---    0.35003   0.35040   0.35162   0.35180   0.35262
     Eigenvalues ---    0.35310   0.35526   0.35544   0.35636   0.35800
     Eigenvalues ---    0.36074   0.36129   0.36205   0.36282   0.36640
     Eigenvalues ---    0.38140   0.46256   0.46883   0.47326   0.47561
     Eigenvalues ---    0.48038   0.48349   0.53784   0.55043   0.55108
     Eigenvalues ---    0.57100   0.57390   0.57878   0.66001   0.66832
     Eigenvalues ---    0.88707   0.88872
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3
 RFO step:  Lambda=-1.79808197D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.53D-04 SmlDif=  1.00D-05
 RMS Error=  0.1798448341D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.79533    0.14742    0.05725
 Iteration  1 RMS(Cart)=  0.00543545 RMS(Int)=  0.00005178
 Iteration  2 RMS(Cart)=  0.00002181 RMS(Int)=  0.00005011
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005011
 ITry= 1 IFail=0 DXMaxC= 3.49D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91639  -0.00002   0.00000   0.00008   0.00008   2.91647
    R2        2.86206   0.00001   0.00001  -0.00003  -0.00002   2.86203
    R3        2.78404   0.00000   0.00002  -0.00001   0.00001   2.78405
    R4        2.05253   0.00001   0.00000  -0.00005  -0.00006   2.05247
    R5        2.88158   0.00000   0.00000  -0.00003  -0.00004   2.88154
    R6        2.88281   0.00000   0.00000   0.00000   0.00000   2.88281
    R7        2.05625   0.00001   0.00000   0.00000   0.00000   2.05625
    R8        2.05264   0.00000   0.00000   0.00000   0.00000   2.05264
    R9        2.05123   0.00000   0.00000   0.00000   0.00000   2.05123
   R10        2.04696   0.00000   0.00000   0.00001   0.00002   2.04698
   R11        2.05365   0.00000   0.00000   0.00001   0.00001   2.05366
   R12        2.05299   0.00000   0.00000   0.00002   0.00002   2.05301
   R13        2.04998   0.00000   0.00000  -0.00001  -0.00001   2.04997
   R14        2.28012   0.00003   0.00000  -0.00002  -0.00003   2.28010
   R15        2.47340   0.00001   0.00003   0.00006   0.00009   2.47349
   R16        1.90521   0.00000   0.00000  -0.00001  -0.00001   1.90520
   R17        1.90861  -0.00002  -0.00002  -0.00002  -0.00004   1.90857
   R18        3.81473  -0.00004  -0.00004  -0.00010  -0.00014   3.81459
   R19        3.81421   0.00013   0.00013  -0.00010   0.00003   3.81424
   R20        4.14934   0.00002  -0.00085   0.00039  -0.00046   4.14888
   R21        4.49709   0.00001  -0.00070   0.00028  -0.00042   4.49667
   R22        2.05086   0.00000   0.00000   0.00000  -0.00001   2.05085
   R23        2.05224   0.00001   0.00001   0.00000   0.00001   2.05225
   R24        2.05321  -0.00001  -0.00001   0.00000  -0.00001   2.05320
   R25        2.88026   0.00000  -0.00001   0.00000  -0.00001   2.88025
   R26        2.05047   0.00000   0.00000   0.00000   0.00001   2.05048
   R27        2.88287   0.00000  -0.00003   0.00000  -0.00002   2.88285
   R28        2.90737   0.00002   0.00002  -0.00005  -0.00003   2.90734
   R29        2.05485   0.00001   0.00000   0.00001   0.00001   2.05485
   R30        2.05278  -0.00001  -0.00001   0.00000  -0.00001   2.05277
   R31        2.05007   0.00000   0.00000   0.00000   0.00000   2.05006
   R32        2.47425   0.00000   0.00003  -0.00003  -0.00001   2.47424
   R33        1.81426   0.00000   0.00000   0.00000   0.00000   1.81426
   R34        2.77855   0.00003  -0.00004   0.00002  -0.00001   2.77853
   R35        2.85945   0.00002   0.00008  -0.00002   0.00006   2.85951
   R36        2.05473  -0.00001  -0.00002  -0.00001  -0.00003   2.05470
   R37        1.91986   0.00013   0.00003   0.00004   0.00007   1.91993
   R38        1.90648   0.00000   0.00002   0.00001   0.00002   1.90651
   R39        2.28072   0.00001  -0.00003   0.00003   0.00000   2.28072
   R40        1.80010  -0.00001   0.00006  -0.00002   0.00003   1.80013
   R41        1.81350   0.00005  -0.00006   0.00000  -0.00006   1.81344
   R42        3.68908   0.00003   0.00247  -0.00159   0.00088   3.68995
   R43        1.80377   0.00000   0.00000   0.00001   0.00001   1.80378
   R44        1.80341   0.00000  -0.00001  -0.00001  -0.00001   1.80340
   R45        1.81475   0.00001   0.00000   0.00000   0.00000   1.81475
    A1        2.02156  -0.00002  -0.00013  -0.00059  -0.00072   2.02084
    A2        1.96123   0.00001  -0.00005  -0.00008  -0.00014   1.96109
    A3        1.89718   0.00002   0.00006   0.00013   0.00019   1.89736
    A4        1.88036   0.00002   0.00013   0.00012   0.00025   1.88061
    A5        1.82927   0.00001   0.00000   0.00032   0.00032   1.82960
    A6        1.86368  -0.00002   0.00000   0.00019   0.00018   1.86386
    A7        1.97310   0.00002   0.00003  -0.00002   0.00002   1.97312
    A8        1.96959  -0.00003  -0.00009  -0.00017  -0.00027   1.96932
    A9        1.81273   0.00000   0.00002   0.00008   0.00010   1.81284
   A10        1.94795   0.00001   0.00001  -0.00002  -0.00001   1.94794
   A11        1.86594  -0.00001   0.00001   0.00009   0.00010   1.86605
   A12        1.88406   0.00001   0.00003   0.00007   0.00009   1.88416
   A13        1.94124   0.00000   0.00000   0.00000   0.00000   1.94124
   A14        1.90845   0.00000   0.00000   0.00002   0.00002   1.90847
   A15        1.95267   0.00000   0.00000  -0.00003  -0.00004   1.95264
   A16        1.88219   0.00000   0.00000   0.00003   0.00003   1.88222
   A17        1.89088   0.00000  -0.00001  -0.00001  -0.00001   1.89086
   A18        1.88629   0.00000   0.00000  -0.00001   0.00000   1.88628
   A19        1.96694   0.00001   0.00001   0.00002   0.00002   1.96697
   A20        1.94259   0.00000  -0.00002  -0.00004  -0.00007   1.94252
   A21        1.91622   0.00000   0.00002   0.00006   0.00008   1.91630
   A22        1.88676  -0.00001  -0.00003  -0.00008  -0.00011   1.88665
   A23        1.86925   0.00000   0.00003   0.00008   0.00011   1.86935
   A24        1.87853   0.00000   0.00000  -0.00003  -0.00003   1.87850
   A25        2.15008   0.00001   0.00011   0.00020   0.00030   2.15039
   A26        1.99048  -0.00001  -0.00012  -0.00023  -0.00035   1.99013
   A27        2.14196   0.00000   0.00001   0.00004   0.00005   2.14201
   A28        1.89917   0.00000  -0.00002   0.00007   0.00004   1.89921
   A29        1.92452   0.00001   0.00005   0.00001   0.00006   1.92458
   A30        1.99806  -0.00002   0.00008   0.00034   0.00042   1.99848
   A31        1.86089   0.00000  -0.00002  -0.00004  -0.00006   1.86084
   A32        1.93213  -0.00001  -0.00024  -0.00045  -0.00069   1.93143
   A33        1.84391   0.00001   0.00016   0.00005   0.00021   1.84412
   A34        1.48624  -0.00002   0.00015  -0.00024  -0.00010   1.48615
   A35        1.60148  -0.00019  -0.00025  -0.00035  -0.00060   1.60088
   A36        1.57198  -0.00008   0.00018  -0.00002   0.00016   1.57214
   A37        1.62342   0.00029  -0.00007   0.00063   0.00056   1.62398
   A38        1.88797   0.00000   0.00007   0.00000   0.00006   1.88803
   A39        1.94480   0.00000  -0.00002  -0.00005  -0.00006   1.94474
   A40        1.88479   0.00000  -0.00007   0.00003  -0.00005   1.88474
   A41        1.95214   0.00001   0.00004   0.00002   0.00006   1.95219
   A42        1.87467   0.00000   0.00001   0.00000   0.00001   1.87468
   A43        1.91684   0.00000  -0.00003   0.00001  -0.00002   1.91682
   A44        1.88281   0.00000  -0.00006  -0.00002  -0.00008   1.88273
   A45        1.88517   0.00000  -0.00002   0.00001  -0.00002   1.88515
   A46        1.84124   0.00000  -0.00003   0.00003   0.00000   1.84124
   A47        1.94565  -0.00001  -0.00001   0.00002   0.00001   1.94566
   A48        1.93347   0.00001   0.00009  -0.00001   0.00008   1.93355
   A49        1.96977   0.00001   0.00002  -0.00002   0.00000   1.96977
   A50        1.95835   0.00001  -0.00001   0.00000  -0.00001   1.95834
   A51        1.95774  -0.00001  -0.00002  -0.00002  -0.00003   1.95771
   A52        1.91429   0.00000   0.00000  -0.00001  -0.00001   1.91428
   A53        1.88790   0.00000   0.00002   0.00003   0.00005   1.88795
   A54        1.86489   0.00000   0.00001  -0.00001  -0.00001   1.86489
   A55        1.87656   0.00000   0.00000   0.00001   0.00001   1.87657
   A56        1.91973   0.00001   0.00001   0.00004   0.00005   1.91978
   A57        2.00421   0.00001   0.00015  -0.00001   0.00015   2.00436
   A58        1.97784   0.00002  -0.00001   0.00018   0.00017   1.97801
   A59        1.88778   0.00000   0.00002   0.00008   0.00009   1.88787
   A60        1.89562   0.00000  -0.00019  -0.00006  -0.00024   1.89538
   A61        1.86436   0.00000   0.00002  -0.00009  -0.00007   1.86430
   A62        1.82165  -0.00002   0.00000  -0.00013  -0.00013   1.82152
   A63        1.97974  -0.00016  -0.00017  -0.00059  -0.00076   1.97898
   A64        1.90411   0.00030   0.00002   0.00085   0.00087   1.90498
   A65        1.87296  -0.00006  -0.00019   0.00004  -0.00014   1.87281
   A66        1.90513  -0.00008   0.00048  -0.00020   0.00028   1.90541
   A67        1.92640   0.00011  -0.00005  -0.00013  -0.00018   1.92621
   A68        1.87231  -0.00011  -0.00010   0.00007  -0.00003   1.87229
   A69        1.98399  -0.00004  -0.00006   0.00004  -0.00002   1.98396
   A70        2.14485   0.00001   0.00002   0.00002   0.00004   2.14489
   A71        2.15366   0.00002   0.00004  -0.00006  -0.00002   2.15364
   A72        1.85586   0.00004  -0.00116   0.00097   0.00024   1.85610
   A73        2.21828  -0.00003  -0.00888   0.00014  -0.00841   2.20987
   A74        1.61412  -0.00003  -0.00134   0.00098  -0.00003   1.61409
   A75        2.10248  -0.00003  -0.00048  -0.00169  -0.00216   2.10032
   A76        2.15879   0.00006   0.00066   0.00191   0.00257   2.16135
   A77        1.87572  -0.00002   0.00008  -0.00009  -0.00001   1.87571
   A78        1.91698   0.00001   0.00002   0.00000   0.00002   1.91701
   A79        2.78410   0.00054   0.00411  -0.00254   0.00157   2.78568
   A80        3.22490   0.00010  -0.00032   0.00028  -0.00004   3.22486
   A81        3.19541   0.00021   0.00011   0.00061   0.00072   3.19612
   A82        3.14633  -0.00005   0.00009  -0.00167  -0.00158   3.14474
   A83        3.12716   0.00003  -0.00023  -0.00192  -0.00215   3.12502
    D1       -1.35645   0.00000  -0.00014  -0.00099  -0.00113  -1.35758
    D2        0.87498  -0.00001  -0.00019  -0.00118  -0.00136   0.87361
    D3        2.91077  -0.00001  -0.00019  -0.00113  -0.00132   2.90945
    D4        2.75529  -0.00001  -0.00018  -0.00059  -0.00077   2.75452
    D5       -1.29647  -0.00001  -0.00022  -0.00078  -0.00100  -1.29748
    D6        0.73932  -0.00001  -0.00022  -0.00074  -0.00096   0.73836
    D7        0.69643   0.00000  -0.00018  -0.00086  -0.00103   0.69539
    D8        2.92785   0.00000  -0.00022  -0.00105  -0.00127   2.92658
    D9       -1.31954   0.00000  -0.00022  -0.00100  -0.00122  -1.32076
   D10       -2.35259   0.00001   0.00077   0.00402   0.00479  -2.34779
   D11        0.82720   0.00002   0.00082   0.00381   0.00463   0.83184
   D12       -0.13988   0.00001   0.00071   0.00357   0.00428  -0.13560
   D13        3.03991   0.00003   0.00076   0.00336   0.00412   3.04403
   D14        1.84036   0.00000   0.00077   0.00398   0.00475   1.84511
   D15       -1.26303   0.00001   0.00082   0.00377   0.00459  -1.25845
   D16       -1.34256  -0.00002  -0.00071  -0.00260  -0.00331  -1.34587
   D17        0.69270  -0.00001  -0.00073  -0.00260  -0.00332   0.68938
   D18        2.76880   0.00000  -0.00044  -0.00230  -0.00273   2.76606
   D19        2.69310  -0.00001  -0.00061  -0.00186  -0.00247   2.69063
   D20       -1.55482   0.00000  -0.00063  -0.00186  -0.00249  -1.55731
   D21        0.52127   0.00001  -0.00033  -0.00156  -0.00190   0.51937
   D22        0.73602  -0.00001  -0.00068  -0.00237  -0.00305   0.73297
   D23        2.77128   0.00000  -0.00069  -0.00237  -0.00306   2.76822
   D24       -1.43581   0.00001  -0.00040  -0.00207  -0.00247  -1.43828
   D25       -0.90373  -0.00001   0.00001  -0.00050  -0.00049  -0.90422
   D26       -2.98055  -0.00001   0.00001  -0.00055  -0.00054  -2.98109
   D27        1.21357  -0.00001   0.00001  -0.00053  -0.00053   1.21305
   D28        3.13679   0.00001   0.00011  -0.00023  -0.00013   3.13666
   D29        1.05997   0.00001   0.00010  -0.00028  -0.00018   1.05979
   D30       -1.02910   0.00001   0.00010  -0.00026  -0.00016  -1.02926
   D31        1.08023   0.00000   0.00006  -0.00036  -0.00030   1.07994
   D32       -0.99659   0.00000   0.00006  -0.00041  -0.00035  -0.99694
   D33       -3.08565   0.00000   0.00006  -0.00039  -0.00033  -3.08598
   D34        0.92685  -0.00001  -0.00028  -0.00084  -0.00112   0.92574
   D35       -1.19620  -0.00001  -0.00022  -0.00072  -0.00094  -1.19714
   D36        3.00887   0.00000  -0.00022  -0.00069  -0.00091   3.00796
   D37       -3.11179  -0.00001  -0.00030  -0.00102  -0.00133  -3.11312
   D38        1.04834   0.00000  -0.00025  -0.00090  -0.00115   1.04719
   D39       -1.02978   0.00000  -0.00025  -0.00088  -0.00112  -1.03090
   D40       -1.06616  -0.00001  -0.00027  -0.00088  -0.00115  -1.06731
   D41        3.09398   0.00000  -0.00021  -0.00076  -0.00098   3.09300
   D42        1.01586   0.00000  -0.00021  -0.00073  -0.00094   1.01491
   D43        3.09697  -0.00002  -0.00008   0.00018   0.00010   3.09707
   D44       -0.00662   0.00000  -0.00003  -0.00003  -0.00007  -0.00669
   D45       -1.91111   0.00002   0.00032   0.00126   0.00158  -1.90952
   D46        1.21626   0.00005   0.00011  -0.00076  -0.00065   1.21561
   D47        2.21785   0.00004   0.00049   0.00128   0.00176   2.21961
   D48       -0.93797   0.00007   0.00027  -0.00074  -0.00047  -0.93844
   D49        0.20983   0.00003   0.00054   0.00151   0.00206   0.21188
   D50       -2.94599   0.00006   0.00033  -0.00050  -0.00018  -2.94617
   D51        2.50766   0.00000  -0.00173  -0.00138  -0.00311   2.50455
   D52        0.35069  -0.00004  -0.00213  -0.00137  -0.00350   0.34720
   D53       -1.66264  -0.00002  -0.00190  -0.00224  -0.00414  -1.66679
   D54        0.32221  -0.00002  -0.00143  -0.00155  -0.00297   0.31924
   D55       -1.83476  -0.00007  -0.00183  -0.00153  -0.00336  -1.83812
   D56        2.43509  -0.00005  -0.00160  -0.00241  -0.00400   2.43109
   D57       -1.67577   0.00000  -0.00146  -0.00088  -0.00234  -1.67810
   D58        2.45045  -0.00005  -0.00186  -0.00087  -0.00273   2.44772
   D59        0.43711  -0.00003  -0.00163  -0.00174  -0.00337   0.43374
   D60       -1.90032  -0.00005  -0.00190  -0.00265  -0.00455  -1.90486
   D61        2.25524  -0.00006  -0.00241  -0.00262  -0.00503   2.25021
   D62        0.23207  -0.00005  -0.00221  -0.00316  -0.00537   0.22671
   D63        1.25570  -0.00008  -0.00167  -0.00073  -0.00240   1.25330
   D64       -0.87192  -0.00009  -0.00219  -0.00069  -0.00288  -0.87481
   D65       -2.89509  -0.00008  -0.00198  -0.00124  -0.00322  -2.89831
   D66        1.69050   0.00001  -0.00085  -0.00096  -0.00180   1.68870
   D67       -2.07653   0.00002  -0.00032  -0.00078  -0.00109  -2.07762
   D68       -1.44755  -0.00003  -0.00077  -0.00280  -0.00357  -1.45112
   D69        1.06861  -0.00003  -0.00024  -0.00262  -0.00286   1.06575
   D70       -1.05354   0.00001   0.00090   0.00061   0.00151  -1.05203
   D71       -3.12051   0.00001   0.00097   0.00061   0.00158  -3.11893
   D72        0.95360   0.00000   0.00088   0.00063   0.00151   0.95511
   D73        3.11393   0.00000   0.00080   0.00064   0.00144   3.11537
   D74        1.04696   0.00001   0.00087   0.00063   0.00150   1.04846
   D75       -1.16211   0.00000   0.00078   0.00065   0.00143  -1.16068
   D76        1.03419   0.00000   0.00078   0.00062   0.00140   1.03559
   D77       -1.03278   0.00001   0.00085   0.00062   0.00146  -1.03132
   D78        3.04133   0.00000   0.00076   0.00064   0.00139   3.04273
   D79       -3.09835   0.00001   0.00032   0.00070   0.00103  -3.09732
   D80        1.05542   0.00000   0.00031   0.00068   0.00099   1.05642
   D81       -1.02858   0.00001   0.00033   0.00068   0.00100  -1.02757
   D82       -1.03279   0.00000   0.00023   0.00069   0.00092  -1.03187
   D83        3.12098  -0.00001   0.00022   0.00066   0.00089   3.12186
   D84        1.03698   0.00000   0.00024   0.00066   0.00090   1.03788
   D85        1.15627   0.00000   0.00036   0.00068   0.00104   1.15730
   D86       -0.97315   0.00000   0.00035   0.00065   0.00100  -0.97215
   D87       -3.05715   0.00000   0.00036   0.00065   0.00101  -3.05613
   D88        3.11517   0.00000   0.00066   0.00137   0.00203   3.11721
   D89       -0.97547   0.00002   0.00052   0.00145   0.00196  -0.97351
   D90        1.03530   0.00000   0.00052   0.00144   0.00196   1.03726
   D91        1.08218   0.00000   0.00070   0.00139   0.00209   1.08427
   D92       -3.00846   0.00002   0.00056   0.00146   0.00202  -3.00644
   D93       -0.99769   0.00000   0.00056   0.00145   0.00202  -0.99568
   D94       -1.11345   0.00000   0.00063   0.00139   0.00201  -1.11144
   D95        1.07909   0.00002   0.00049   0.00146   0.00195   1.08103
   D96        3.08986   0.00001   0.00049   0.00145   0.00194   3.09180
   D97        3.08894  -0.00001  -0.00008  -0.00016  -0.00024   3.08870
   D98       -0.01407   0.00001  -0.00005   0.00005   0.00000  -0.01407
   D99        2.73892  -0.00011   0.00119   0.00098   0.00217   2.74109
   D100      -1.41720   0.00011   0.00144   0.00154   0.00298  -1.41423
   D101       0.63651  -0.00001   0.00158   0.00143   0.00301   0.63952
   D102       0.50429  -0.00014   0.00124   0.00079   0.00203   0.50632
   D103       2.63135   0.00008   0.00149   0.00135   0.00284   2.63419
   D104      -1.59812  -0.00003   0.00163   0.00124   0.00287  -1.59525
   D105      -1.45137  -0.00011   0.00132   0.00101   0.00233  -1.44904
   D106       0.67569   0.00011   0.00157   0.00156   0.00314   0.67883
   D107       2.72941  -0.00001   0.00171   0.00145   0.00317   2.73257
   D108       0.75714   0.00000  -0.00013  -0.00049  -0.00061   0.75652
   D109      -2.42326  -0.00002  -0.00016  -0.00070  -0.00086  -2.42412
   D110       3.00660   0.00002  -0.00009  -0.00040  -0.00049   3.00611
   D111      -0.17380   0.00000  -0.00012  -0.00061  -0.00073  -0.17453
   D112      -1.29264   0.00001  -0.00014  -0.00059  -0.00073  -1.29337
   D113       1.81015  -0.00001  -0.00017  -0.00080  -0.00098   1.80917
   D114       0.60733  -0.00002   0.01302  -0.00085   0.01217   0.61950
   D115      -1.56479   0.00003   0.01290  -0.00055   0.01235  -1.55243
   D116       2.63091   0.00001   0.01275  -0.00032   0.01243   2.64334
   D117      -2.26770   0.00004   0.00971  -0.00085   0.00906  -2.25863
   D118       2.06506   0.00000  -0.02112   0.00491  -0.01650   2.04857
   D119       0.09831  -0.00001  -0.01684   0.00278  -0.01376   0.08454
         Item               Value     Threshold  Converged?
 Maximum Force            0.000536     0.000450     NO 
 RMS     Force            0.000058     0.000300     YES
 Maximum Displacement     0.034872     0.001800     NO 
 RMS     Displacement     0.005447     0.001200     NO 
 Predicted change in Energy=-3.585664D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun 15 06:56:12 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.950878    0.100226   -0.425509
      2          6           0       -4.295714    0.839644   -0.262580
      3          6           0       -5.496251   -0.008096   -0.669030
      4          1           0       -5.363045   -0.428037   -1.661884
      5          1           0       -6.385800    0.613673   -0.687485
      6          1           0       -5.669255   -0.821766    0.024771
      7          6           0       -4.476696    1.439617    1.128274
      8          1           0       -3.643026    2.070710    1.424487
      9          1           0       -4.596816    0.664400    1.879866
     10          1           0       -5.367863    2.057840    1.148590
     11          6           0       -2.616662   -0.905444    0.656483
     12          8           0       -1.531644   -0.977515    1.179328
     13          7           0       -1.812182    1.027471   -0.544133
     14          1           0       -1.799358    1.409019   -1.477247
     15          1           0       -1.929688    1.808284    0.085605
     16         29           0       -0.021829    0.218372   -0.080751
     17          1           0        4.973866    0.283390   -0.339939
     18          1           0        4.604514   -2.152952   -0.092062
     19          1           0        3.977837   -1.903204    1.533038
     20          6           0        4.637984   -1.496109    0.772136
     21          6           0        4.261429   -0.066837    0.400040
     22          1           0        3.680328    0.547295    2.412159
     23          6           0        4.338892    0.863364    1.606683
     24          1           0        4.091574    1.889440    1.349770
     25          8           0        3.538648    1.919556   -1.474702
     26          6           0        2.890954   -0.027444   -0.297970
     27          1           0        5.646647   -1.518857    1.171450
     28          7           0        1.765804   -0.498360    0.523103
     29          6           0        2.542709    1.334352   -0.858308
     30          8           0        1.440896    1.821292   -0.784006
     31          1           0        3.248093    2.754727   -1.848591
     32          1           0        5.347624    0.860712    2.005867
     33          8           0        1.300659   -3.323536   -0.081936
     34          8           0       -0.117321    1.492649    1.704546
     35         17           0       -0.051563   -1.143404   -2.031869
     36          1           0       -0.429382    1.137952    2.533951
     37          1           0        1.913127   -3.988212   -0.382789
     38          1           0        0.843678   -3.004036   -0.862947
     39          1           0        0.520007    2.173814    1.905926
     40          1           0       -4.230835    1.659100   -0.975524
     41          1           0       -2.980782   -0.479057   -1.343769
     42          8           0       -3.597153   -1.723003    0.945429
     43          1           0       -3.308678   -2.357058    1.606476
     44          1           0        2.936177   -0.674651   -1.170498
     45          1           0        1.741203   -1.513874    0.504444
     46          1           0        1.891769   -0.219357    1.484420
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543331   0.000000
     3  C    2.559288   1.524845   0.000000
     4  H    2.761564   2.168932   1.086211   0.000000
     5  H    3.482950   2.144776   1.085465   1.755175   0.000000
     6  H    2.905580   2.174734   1.083213   1.758861   1.755343
     7  C    2.556625   1.525515   2.523027   3.472568   2.761130
     8  H    2.790047   2.188085   3.484062   4.327573   3.755821
     9  H    2.888279   2.170586   2.785337   3.784775   3.129589
    10  H    3.485951   2.150559   2.754690   3.752116   2.548134
    11  C    1.514523   2.590218   3.294579   3.625654   4.280230
    12  O    2.398178   3.608497   4.480436   4.801463   5.438722
    13  N    1.473256   2.506488   3.828885   3.997062   4.594535
    14  H    2.035949   2.833972   4.040847   4.013569   4.721414
    15  H    2.054636   2.580227   4.072969   4.454525   4.677787
    16  Cu   2.951634   4.322630   5.510594   5.607710   6.405038
    17  H    7.927323   9.286577  10.479342  10.445353  11.369779
    18  H    7.891259   9.391421  10.342087  10.236793  11.348822
    19  H    7.473736   8.899388   9.909534   9.981769  10.893592
    20  C    7.846877   9.291790  10.343784  10.348228  11.318370
    21  C    7.261323   8.630496   9.816245   9.849492  10.724238
    22  H    7.226696   8.417657   9.695967   9.966529  10.532764
    23  C    7.606112   8.834656  10.132540  10.318859  10.970168
    24  H    7.479909   8.605135   9.980110  10.189730  10.749575
    25  O    6.820903   8.000792   9.273313   9.207951  10.040901
    26  C    5.844619   7.238874   8.395431   8.375514   9.307036
    27  H    8.893208  10.318407  11.394470  11.420639  12.360546
    28  N    4.848222   6.256960   7.375566   7.456514   8.315695
    29  C    5.647113   6.882126   8.152476   8.139576   8.959175
    30  O    4.730568   5.843305   7.175227   7.219679   7.919901
    31  H    6.891936   7.943047   9.245978   9.182404   9.937010
    32  H    8.680730   9.906577  11.202657  11.394372  12.041113
    33  O    5.469531   6.977400   7.585171   7.435396   8.657365
    34  O    3.808547   4.664223   6.067865   6.522232   6.766701
    35  Cl   3.540202   5.007562   5.726332   5.372195   6.709489
    36  H    4.024081   4.781014   6.102923   6.663212   6.792012
    37  H    6.354187   7.865898   8.415589   8.200830   9.494333
    38  H    4.922037   6.445748   7.014838   6.767384   8.086034
    39  H    4.667162   5.447348   6.898296   7.355896   7.539893
    40  H    2.090668   1.088120   2.115362   2.471666   2.412417
    41  H    1.086123   2.153367   2.646632   2.403951   3.635782
    42  O    2.370930   2.917950   3.025551   3.404908   3.987858
    43  H    3.208618   3.832299   3.934593   4.315521   4.853470
    44  H    5.984385   7.444304   8.473583   8.317414   9.422969
    45  H    5.048343   6.524703   7.484995   7.506155   8.485006
    46  H    5.215477   6.516014   7.698364   7.910443   8.598212
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784559   0.000000
     8  H    3.798845   1.086750   0.000000
     9  H    2.607718   1.086407   1.759202   0.000000
    10  H    3.105791   1.084799   1.746810   1.752413   0.000000
    11  C    3.118395   3.030120   3.240485   2.807505   4.073368
    12  O    4.298498   3.810311   3.716142   3.547100   4.891922
    13  N    4.315129   3.172766   2.883713   3.709686   4.070606
    14  H    4.712596   3.736016   3.501001   4.432881   4.477746
    15  H    4.572223   2.776747   2.190205   3.411951   3.607389
    16  Cu   5.743382   4.774832   4.337045   4.997345   5.785758
    17  H   10.706559   9.633568   8.975441   9.832123  10.597912
    18  H   10.360311   9.841959   9.389418   9.822955  10.895793
    19  H    9.823989   9.100408   8.595424   8.957541  10.157744
    20  C   10.356277   9.582418   9.040071   9.548633  10.624935
    21  C    9.966405   8.896885   8.252212   9.010721   9.889278
    22  H    9.746212   8.305519   7.545051   8.295068   9.260027
    23  C   10.271569   8.847347   8.074769   8.942097   9.790695
    24  H   10.216655   8.582929   7.737085   8.790327   9.463074
    25  O    9.723618   8.441064   7.746263   8.888999   9.285834
    26  C    8.603039   7.646483   7.075450   7.828685   8.639965
    27  H   11.395194  10.546873   9.962281  10.497476  11.580704
    28  N    7.458755   6.564358   6.055415   6.608763   7.603590
    29  C    8.536101   7.295864   6.634508   7.675887   8.193181
    30  O    7.628507   6.230601   5.548506   6.699894   7.081672
    31  H    9.788763   8.382339   7.659533   8.933837   9.148958
    32  H   11.319324   9.880413   9.090318   9.947175  10.816177
    33  O    7.406075   7.584858   7.470423   7.384613   8.656939
    34  O    6.245169   4.397619   3.583739   4.558794   5.310058
    35  Cl   5.990966   6.019992   5.930896   6.263317   6.973257
    36  H    6.131292   4.295077   3.525401   4.244948   5.210951
    37  H    8.227089   8.519066   8.417102   8.315393   9.587110
    38  H    6.925940   7.212309   7.149539   7.111921   8.261483
    39  H    7.128759   5.109876   4.192047   5.334875   5.937509
    40  H    3.037159   2.129457   2.504994   3.045754   2.442066
    41  H    3.036155   3.468438   3.821402   3.782972   4.283206
    42  O    2.439968   3.287734   3.824115   2.751761   4.179887
    43  H    3.229742   4.000961   4.444101   3.295944   4.892977
    44  H    8.689291   8.043953   7.586624   8.236732   9.044432
    45  H    7.458149   6.911914   6.533425   6.841575   7.981910
    46  H    7.724154   6.590629   5.990154   6.560422   7.615816
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206576   0.000000
    13  N    2.413467   2.658757   0.000000
    14  H    3.252310   3.581145   1.008189   0.000000
    15  H    2.856948   3.019163   1.009973   1.618303   0.000000
    16  Cu   2.922265   2.301627   2.018595   2.554887   2.489060
    17  H    7.747405   6.798508   6.829773   6.959674   7.082757
    18  H    7.366273   6.375776   7.175894   7.457611   7.643217
    19  H    6.726907   5.597891   6.813796   7.308119   7.125241
    20  C    7.279571   6.204761   7.050225   7.412075   7.384082
    21  C    6.933769   5.915768   6.243214   6.514252   6.476486
    22  H    6.696635   5.568624   6.256029   6.774732   6.202840
    23  C    7.239565   6.167225   6.518333   6.891043   6.519330
    24  H    7.300168   6.314196   6.259728   6.551787   6.153073
    25  O    7.100029   6.414418   5.503922   5.362365   5.687675
    26  C    5.658241   4.758615   4.826275   5.045111   5.172583
    27  H    8.302032   7.198679   8.066049   8.427991   8.345645
    28  N    4.403352   3.396083   4.033502   4.511083   4.378204
    29  C    5.824979   5.108526   4.376980   4.386593   4.595424
    30  O    5.096457   4.530342   3.357113   3.339131   3.480982
    31  H    7.353067   6.778186   5.503763   5.236944   5.607699
    32  H    8.268614   7.168443   7.602179   7.969446   7.585814
    33  O    4.662385   3.888000   5.369793   5.827013   6.066201
    34  O    3.618838   2.894456   2.854033   3.600007   2.450566
    35  Cl   3.723384   3.539766   3.166360   3.142810   4.089439
    36  H    3.533348   2.743208   3.376232   4.247354   2.948671
    37  H    5.576964   4.834351   6.249883   6.641572   6.970365
    38  H    4.322812   3.730928   4.838211   5.180545   5.634690
    39  H    4.569642   3.829895   3.571554   4.172556   3.073791
    40  H    3.441785   4.345199   2.536717   2.495265   2.538410
    41  H    2.077353   2.952030   2.067527   2.231235   2.894794
    42  O    1.308914   2.208345   3.601392   4.348676   3.998715
    43  H    1.867768   2.289857   4.280147   5.096148   4.643784
    44  H    5.850226   5.057157   5.082959   5.182766   5.605302
    45  H    4.402759   3.384476   4.492716   5.000597   4.968662
    46  H    4.634883   3.519608   4.403278   5.004747   4.546597
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.002837   0.000000
    18  H    5.198689   2.476617   0.000000
    19  H    4.806530   3.046525   1.759559   0.000000
    20  C    5.037929   2.125122   1.086002   1.086505   0.000000
    21  C    4.319584   1.085262   2.170657   2.176317   1.524162
    22  H    4.475350   3.052365   3.796917   2.620365   2.789675
    23  C    4.720100   2.128121   3.471953   2.791001   2.520524
    24  H    4.664649   2.492579   4.322375   3.798773   3.477667
    25  O    4.184988   2.454501   4.430924   4.883941   4.233626
    26  C    2.931197   2.106396   2.737969   2.837671   2.520757
    27  H    6.059505   2.446431   1.756297   1.750256   1.085067
    28  N    2.018409   3.412864   3.342810   2.808317   3.050728
    29  C    2.902906   2.698843   4.123042   4.273161   3.880727
    30  O    2.281115   3.878687   5.126586   5.067212   4.862931
    31  H    4.500083   3.370731   5.386148   5.802091   5.183591
    32  H    5.796344   2.444545   3.746424   3.120756   2.753232
    33  O    3.780753   5.154506   3.505115   3.434059   3.899573
    34  O    2.195492   5.618043   6.230083   5.322739   5.693417
    35  Cl   2.379534   5.491203   5.144036   5.433408   5.475281
    36  H    2.801498   6.179370   6.562478   5.447388   5.976661
    37  H    4.640112   5.255145   3.270515   3.504380   3.869015
    38  H    3.427076   5.304636   3.932239   4.095794   4.398193
    39  H    2.839757   5.334273   6.276628   5.358891   5.631301
    40  H    4.537846   9.328615   9.663107   9.293287   9.574216
    41  H    3.291964   8.053908   7.868000   7.663328   7.972268
    42  O    4.195822   8.896075   8.278200   7.599883   8.240085
    43  H    4.503660   8.908481   8.096006   7.301005   8.036592
    44  H    3.276407   2.399968   2.476237   3.146983   2.710123
    45  H    2.539964   3.793844   2.993792   2.492411   2.909178
    46  H    2.510622   3.616678   3.685522   2.681303   3.111132
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182536   0.000000
    23  C    1.525537   1.087382   0.000000
    24  H    2.181251   1.760440   1.086279   0.000000
    25  O    2.825389   4.124423   3.354231   2.878242   0.000000
    26  C    1.538496   2.880666   2.552992   2.798389   2.365379
    27  H    2.149946   3.110428   2.752205   3.750539   4.823740
    28  N    2.535646   2.885712   3.106320   3.434265   3.602849
    29  C    2.549661   3.550999   3.086145   2.753674   1.309313
    30  O    3.594774   4.105313   3.877035   3.403489   2.210719
    31  H    3.747587   4.818047   4.087299   3.419019   0.960066
    32  H    2.149150   1.744471   1.084847   1.751115   4.062992
    33  O    4.427703   5.183307   5.441731   6.083923   5.868425
    34  O    4.827751   3.977002   4.501490   4.242418   4.863741
    35  Cl   5.067058   6.044407   6.045021   6.148107   4.752028
    36  H    5.292334   4.153724   4.865354   4.733505   5.694337
    37  H    4.637298   5.612982   5.777554   6.503399   6.223850
    38  H    4.680096   5.602219   5.768222   6.276230   5.646137
    39  H    4.613723   3.590190   4.048544   3.625778   4.539326
    40  H    8.774370   8.677500   8.985612   8.644220   7.789857
    41  H    7.460591   7.715619   8.005304   7.929890   6.947910
    42  O    8.049698   7.763200   8.373014   8.504691   8.369285
    43  H    8.000445   7.611216   8.297979   8.535947   8.641120
    44  H    2.142969   3.857764   3.470711   3.776408   2.680563
    45  H    2.907981   3.412917   3.689740   4.221536   4.351582
    46  H    2.610446   2.155783   2.678740   3.050295   4.005441
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460831   0.000000
    28  N    1.470335   4.064814   0.000000
    29  C    1.513190   4.679226   2.422955   0.000000
    30  O    2.399318   5.715658   2.682328   1.206906   0.000000
    31  H    3.205067   5.756495   4.290069   1.869677   2.295779
    32  H    3.483061   2.539295   4.107932   4.036754   4.895776
    33  O    3.666051   4.869851   2.926440   4.882762   5.194404
    34  O    3.920519   6.525082   2.984306   3.697166   2.954478
    35  Cl   3.593074   6.547657   3.201060   3.774489   3.545986
    36  H    4.516919   6.770021   3.397039   4.514346   3.869592
    37  H    4.080566   4.738412   3.608519   5.380723   5.842458
    38  H    3.656588   5.423379   3.008299   4.659221   4.862786
    39  H    3.914599   6.360638   3.256489   3.526614   2.864968
    40  H    7.350060  10.595922   6.546769   6.782337   5.677281
    41  H    5.981215   9.046549   5.100555   5.833787   5.015593
    42  O    6.820300   9.248816   5.517192   7.092164   6.398040
    43  H    6.891259   9.004981   5.511699   7.344413   6.762505
    44  H    1.087302   3.680224   2.066189   2.070839   2.935127
    45  H    2.043347   3.961996   1.015983   3.257591   3.587983
    46  H    2.052343   3.985695   1.008881   2.885500   3.084362
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.780394   0.000000
    33  O    6.622602   6.184236   0.000000
    34  O    5.054071   5.509606   5.328961   0.000000
    35  Cl   5.110455   7.033563   3.222379   4.573171   0.000000
    36  H    5.945121   5.807713   5.453511   0.954518   5.118012
    37  H    7.028367   6.404180   0.952588   6.206410   3.830457
    38  H    6.317915   6.591806   0.959631   5.266471   2.372717
    39  H    4.677211   5.004009   5.897616   0.954320   5.180430
    40  H    7.609008  10.063448   7.498172   4.912380   5.141615
    41  H    7.036412   9.076199   5.292828   4.623771   3.081422
    42  O    8.643726   9.370653   5.254118   4.798532   4.665988
    43  H    9.003282   9.243653   5.003080   5.001462   5.031829
    44  H    3.509663   4.273372   3.297951   4.720902   3.144564
    45  H    5.101808   4.571564   1.952639   3.732766   3.127962
    46  H    4.668377   3.658058   3.526870   2.648747   4.122461
                   36         37         38         39         40
    36  H    0.000000
    37  H    6.346045   0.000000
    38  H    5.505966   1.530645   0.000000
    39  H    1.539080   6.719343   5.880608   0.000000
    40  H    5.199909   8.366106   6.892618   5.580160   0.000000
    41  H    4.915391   6.098196   4.607950   5.463860   2.503986
    42  O    4.554474   6.103976   4.963089   5.749673   3.940841
    43  H    4.622300   5.821090   4.874289   5.939470   4.862779
    44  H    5.323107   3.556235   3.146295   4.839009   7.539925
    45  H    3.982778   2.634215   2.212666   4.129711   6.922666
    46  H    2.886442   4.206091   3.789863   2.790459   6.860481
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.677264   0.000000
    43  H    3.512598   0.960326   0.000000
    44  H    5.922727   6.946985   7.038487   0.000000
    45  H    5.175315   5.360620   5.237054   2.222091   0.000000
    46  H    5.639845   5.716618   5.623995   2.889060   1.630582
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.64D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.946410   -0.085219    0.419840
      2          6           0       -4.293965   -0.826132    0.289404
      3          6           0       -5.491085    0.041958    0.661530
      4          1           0       -5.355178    0.502454    1.635864
      5          1           0       -6.382723   -0.575421    0.706898
      6          1           0       -5.662204    0.826598   -0.065388
      7          6           0       -4.478772   -1.482924   -1.075025
      8          1           0       -3.647637   -2.128693   -1.345623
      9          1           0       -4.597212   -0.739296   -1.858141
     10          1           0       -5.372065   -2.098372   -1.068539
     11          6           0       -2.610155    0.873318   -0.703512
     12          8           0       -1.525569    0.919783   -1.230141
     13          7           0       -1.810729   -1.010646    0.575715
     14          1           0       -1.798009   -1.353012    1.523907
     15          1           0       -1.931701   -1.816616   -0.020794
     16         29           0       -0.018225   -0.227759    0.076973
     17          1           0        4.977548   -0.299190    0.332961
     18          1           0        4.616182    2.125967   -0.015837
     19          1           0        3.986576    1.810870   -1.628399
     20          6           0        4.646307    1.433563   -0.851940
     21          6           0        4.265361    0.022352   -0.420162
     22          1           0        3.679594   -0.673098   -2.404271
     23          6           0        4.338109   -0.957596   -1.587070
     24          1           0        4.087626   -1.971210   -1.287328
     25          8           0        3.538218   -1.881665    1.536572
     26          6           0        2.895655    0.016825    0.280442
     27          1           0        5.654529    1.436161   -1.253003
     28          7           0        1.771065    0.456997   -0.558266
     29          6           0        2.543490   -1.319221    0.897454
     30          8           0        1.439931   -1.805022    0.844768
     31          1           0        3.245299   -2.699517    1.945279
     32          1           0        5.346331   -0.975071   -1.987165
     33          8           0        1.316324    3.306528   -0.070989
     34          8           0       -0.120344   -1.575001   -1.653546
     35         17           0       -0.040820    1.214251    1.969663
     36          1           0       -0.432258   -1.254105   -2.496660
     37          1           0        1.931438    3.981044    0.201200
     38          1           0        0.859258    3.021439    0.723182
     39          1           0        0.514401   -2.266167   -1.827082
     40          1           0       -4.230965   -1.615379    1.035812
     41          1           0       -2.973164    0.531933    1.313188
     42          8           0       -3.588225    1.681509   -1.025171
     43          1           0       -3.298439    2.286460   -1.712400
     44          1           0        2.944201    0.699676    1.125181
     45          1           0        1.749948    1.472486   -0.581926
     46          1           0        1.894847    0.137735   -1.507260
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4835597      0.1535110      0.1436553
 Leave Link  202 at Tue Jun 15 06:56:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2615.9902586441 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3150
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.88D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     225
 GePol: Fraction of low-weight points (<1% of avg)   =       7.14%
 GePol: Cavity surface area                          =    413.113 Ang**2
 GePol: Cavity volume                                =    455.425 Ang**3
 Leave Link  301 at Tue Jun 15 06:56:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.46D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   666   666   666   666   666 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Tue Jun 15 06:56:14 2021, MaxMem=  4294967296 cpu:        30.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun 15 06:56:15 2021, MaxMem=  4294967296 cpu:         5.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22779.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001081    0.000014    0.000307 Ang=  -0.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73824724880    
 Leave Link  401 at Tue Jun 15 06:56:22 2021, MaxMem=  4294967296 cpu:       110.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29767500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    784.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.93D-15 for   2202     41.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    187.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.11D-09 for   2889   2886.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.15D-14 for    784.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.89D-15 for   2408   1174.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    580.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.48D-16 for   2935   1179.
 E= -3057.96965342505    
 DIIS: error= 2.21D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96965342505     IErMin= 1 ErrMin= 2.21D-04
 ErrMax= 2.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 2.71D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.460 Goal=   None    Shift=    0.000
 RMSDP=1.56D-04 MaxDP=2.09D-02              OVMax= 1.95D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  1.00D+00
 E= -3057.96974232490     Delta-E=       -0.000088899849 Rises=F Damp=F
 DIIS: error= 5.19D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96974232490     IErMin= 2 ErrMin= 5.19D-05
 ErrMax= 5.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-06 BMatP= 2.71D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=2.13D-03 DE=-8.89D-05 OVMax= 4.76D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  1.00D+00  1.07D+00
 E= -3057.96974541377     Delta-E=       -0.000003088874 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96974541377     IErMin= 3 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 6.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.462D-01 0.341D+00 0.705D+00
 Coeff:     -0.462D-01 0.341D+00 0.705D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.64D-06 MaxDP=4.70D-04 DE=-3.09D-06 OVMax= 1.14D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.33D-06    CP:  1.00D+00  1.07D+00  9.23D-01
 E= -3057.96974563793     Delta-E=       -0.000000224155 Rises=F Damp=F
 DIIS: error= 8.83D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96974563793     IErMin= 4 ErrMin= 8.83D-06
 ErrMax= 8.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 1.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-02-0.678D-01 0.288D+00 0.777D+00
 Coeff:      0.300D-02-0.678D-01 0.288D+00 0.777D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=2.15D-04 DE=-2.24D-07 OVMax= 4.95D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.00D+00  1.07D+00  9.72D-01  1.09D+00
 E= -3057.96974569841     Delta-E=       -0.000000060483 Rises=F Damp=F
 DIIS: error= 5.11D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96974569841     IErMin= 5 ErrMin= 5.11D-06
 ErrMax= 5.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 2.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-02-0.418D-01 0.720D-01 0.279D+00 0.687D+00
 Coeff:      0.319D-02-0.418D-01 0.720D-01 0.279D+00 0.687D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=9.08D-05 DE=-6.05D-08 OVMax= 2.34D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.05D-07    CP:  1.00D+00  1.07D+00  9.93D-01  1.09D+00  9.55D-01
 E= -3057.96974570440     Delta-E=       -0.000000005989 Rises=F Damp=F
 DIIS: error= 4.74D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96974570440     IErMin= 6 ErrMin= 4.74D-06
 ErrMax= 4.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 1.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02-0.104D-01-0.167D-01 0.465D-02 0.376D+00 0.645D+00
 Coeff:      0.120D-02-0.104D-01-0.167D-01 0.465D-02 0.376D+00 0.645D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.88D-07 MaxDP=5.82D-05 DE=-5.99D-09 OVMax= 2.38D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.00D+00  1.07D+00  9.94D-01  1.10D+00  1.02D+00
                    CP:  1.24D+00
 E= -3057.96974570820     Delta-E=       -0.000000003801 Rises=F Damp=F
 DIIS: error= 4.41D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96974570820     IErMin= 7 ErrMin= 4.41D-06
 ErrMax= 4.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 7.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.482D-03 0.839D-02-0.257D-01-0.774D-01-0.659D-01 0.237D+00
 Coeff-Com:  0.924D+00
 Coeff:     -0.482D-03 0.839D-02-0.257D-01-0.774D-01-0.659D-01 0.237D+00
 Coeff:      0.924D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=4.37D-05 DE=-3.80D-09 OVMax= 3.20D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  1.07D+00  9.90D-01  1.11D+00  1.09D+00
                    CP:  1.42D+00  1.27D+00
 E= -3057.96974571210     Delta-E=       -0.000000003900 Rises=F Damp=F
 DIIS: error= 3.93D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96974571210     IErMin= 8 ErrMin= 3.93D-06
 ErrMax= 3.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 2.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-03 0.708D-02 0.908D-03-0.207D-01-0.177D+00-0.240D+00
 Coeff-Com:  0.221D+00 0.121D+01
 Coeff:     -0.676D-03 0.708D-02 0.908D-03-0.207D-01-0.177D+00-0.240D+00
 Coeff:      0.221D+00 0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.16D-07 MaxDP=5.20D-05 DE=-3.90D-09 OVMax= 4.38D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  1.00D+00  1.07D+00  9.86D-01  1.12D+00  1.14D+00
                    CP:  1.54D+00  1.63D+00  2.06D+00
 E= -3057.96974571655     Delta-E=       -0.000000004445 Rises=F Damp=F
 DIIS: error= 3.26D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96974571655     IErMin= 9 ErrMin= 3.26D-06
 ErrMax= 3.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-03-0.790D-02 0.320D-01 0.883D-01 0.167D-01-0.383D+00
 Coeff-Com: -0.110D+01 0.464D+00 0.189D+01
 Coeff:      0.342D-03-0.790D-02 0.320D-01 0.883D-01 0.167D-01-0.383D+00
 Coeff:     -0.110D+01 0.464D+00 0.189D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.81D-07 MaxDP=1.18D-04 DE=-4.44D-09 OVMax= 9.48D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.40D-07    CP:  1.00D+00  1.07D+00  9.77D-01  1.13D+00  1.17D+00
                    CP:  1.67D+00  2.67D+00  3.00D+00  2.83D+00
 E= -3057.96974572340     Delta-E=       -0.000000006854 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96974572340     IErMin=10 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.812D-03-0.119D-01 0.226D-01 0.812D-01 0.154D+00-0.855D-01
 Coeff-Com: -0.985D+00-0.626D+00 0.137D+01 0.108D+01
 Coeff:      0.812D-03-0.119D-01 0.226D-01 0.812D-01 0.154D+00-0.855D-01
 Coeff:     -0.985D+00-0.626D+00 0.137D+01 0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.25D-07 MaxDP=1.00D-04 DE=-6.85D-09 OVMax= 8.95D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.33D-07    CP:  1.00D+00  1.07D+00  9.70D-01  1.13D+00  1.21D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
 E= -3057.96974572676     Delta-E=       -0.000000003355 Rises=F Damp=F
 DIIS: error= 5.23D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96974572676     IErMin=11 ErrMin= 5.23D-07
 ErrMax= 5.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 6.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03-0.159D-02-0.189D-02 0.201D-03 0.429D-01 0.767D-01
 Coeff-Com:  0.278D-01-0.345D+00-0.121D+00 0.338D+00 0.983D+00
 Coeff:      0.167D-03-0.159D-02-0.189D-02 0.201D-03 0.429D-01 0.767D-01
 Coeff:      0.278D-01-0.345D+00-0.121D+00 0.338D+00 0.983D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=4.58D-05 DE=-3.36D-09 OVMax= 3.07D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.50D-08    CP:  1.00D+00  1.07D+00  9.65D-01  1.14D+00  1.23D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  2.61D+00
                    CP:  1.38D+00
 E= -3057.96974572706     Delta-E=       -0.000000000303 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96974572706     IErMin=12 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-04 0.136D-02-0.438D-02-0.132D-01-0.935D-02 0.411D-01
 Coeff-Com:  0.180D+00-0.250D-01-0.279D+00-0.578D-01 0.383D+00 0.783D+00
 Coeff:     -0.681D-04 0.136D-02-0.438D-02-0.132D-01-0.935D-02 0.411D-01
 Coeff:      0.180D+00-0.250D-01-0.279D+00-0.578D-01 0.383D+00 0.783D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.75D-08 MaxDP=1.01D-05 DE=-3.03D-10 OVMax= 6.04D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  1.07D+00  9.64D-01  1.14D+00  1.23D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.45D+00  1.25D+00
 E= -3057.96974572714     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96974572714     IErMin=13 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 2.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-04 0.553D-03-0.724D-03-0.301D-02-0.821D-02-0.312D-02
 Coeff-Com:  0.385D-01 0.450D-01-0.468D-01-0.640D-01-0.555D-01 0.185D+00
 Coeff-Com:  0.912D+00
 Coeff:     -0.399D-04 0.553D-03-0.724D-03-0.301D-02-0.821D-02-0.312D-02
 Coeff:      0.385D-01 0.450D-01-0.468D-01-0.640D-01-0.555D-01 0.185D+00
 Coeff:      0.912D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.88D-09 MaxDP=8.49D-07 DE=-7.91D-11 OVMax= 1.55D-06

 Error on total polarization charges =  0.01588
 SCF Done:  E(UBHandHLYP) =  -3057.96974573     A.U. after   13 cycles
            NFock= 13  Conv=0.99D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053164120589D+03 PE=-1.246837587410D+04 EE= 3.741251749138D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Tue Jun 15 07:05:10 2021, MaxMem=  4294967296 cpu:      8391.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11570855D+03


 **** Warning!!: The largest beta MO coefficient is  0.11533058D+03

 Leave Link  801 at Tue Jun 15 07:05:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Tue Jun 15 07:05:13 2021, MaxMem=  4294967296 cpu:        41.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun 15 07:05:13 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun 15 07:26:36 2021, MaxMem=  4294967296 cpu:     20334.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.03D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.57D+01 4.93D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.15D-01 6.96D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.37D-03 4.23D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.16D-05 4.17D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.32D-07 2.56D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 1.78D-09 2.38D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.56D-11 2.40D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.94D-13 2.23D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 1.07D-14 4.19D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.90D-15 1.99D-09.
      2 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 2.84D-15 2.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   996 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun 15 09:47:03 2021, MaxMem=  4294967296 cpu:    134401.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Tue Jun 15 09:47:29 2021, MaxMem=  4294967296 cpu:       412.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun 15 09:47:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun 15 10:01:03 2021, MaxMem=  4294967296 cpu:     12995.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.37477588D-01-2.45241518D+00-2.47697837D+00
 Polarizability= 2.61186658D+02 2.08379352D+00 2.27836071D+02
                -4.92639801D+00-1.57522997D+00 2.20530572D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000059    0.000002891   -0.000001724
      2        6          -0.000000582    0.000000806    0.000002545
      3        6          -0.000000605    0.000003151    0.000000969
      4        1          -0.000000468    0.000004340    0.000000170
      5        1           0.000000107    0.000003517    0.000002359
      6        1          -0.000000140    0.000002373   -0.000000005
      7        6           0.000000842    0.000000786    0.000002426
      8        1           0.000001536   -0.000000032    0.000002617
      9        1           0.000000476   -0.000000225    0.000001587
     10        1           0.000000811    0.000000549    0.000003785
     11        6          -0.000004089   -0.000003196   -0.000000539
     12        8           0.000002210   -0.000003477    0.000001052
     13        7           0.000000900    0.000002646    0.000001350
     14        1          -0.000002146    0.000004092    0.000004131
     15        1           0.000001341   -0.000000566    0.000006271
     16       29           0.000000307    0.000001387    0.000004683
     17        1           0.000000242   -0.000000979   -0.000000609
     18        1          -0.000000765   -0.000001304   -0.000004058
     19        1           0.000000408   -0.000002562   -0.000004293
     20        6          -0.000000529   -0.000002434   -0.000003533
     21        6          -0.000000250   -0.000002122   -0.000001015
     22        1           0.000001083   -0.000004804   -0.000000017
     23        6           0.000005542   -0.000005868   -0.000001262
     24        1           0.000000342   -0.000000186    0.000002286
     25        8          -0.000001003   -0.000000832    0.000001070
     26        6          -0.000001485    0.000000361    0.000000381
     27        1          -0.000000133   -0.000003446   -0.000003425
     28        7           0.000010329    0.000002618   -0.000014235
     29        6          -0.000002851   -0.000000151    0.000002442
     30        8          -0.000000452    0.000000359   -0.000001039
     31        1           0.000000059    0.000002308    0.000003526
     32        1           0.000000710   -0.000004210   -0.000000185
     33        8          -0.000020416   -0.000014278    0.000050144
     34        8           0.000003018   -0.000000033   -0.000000966
     35       17           0.000000409   -0.000000708   -0.000005370
     36        1           0.000001517   -0.000003505    0.000001622
     37        1          -0.000012471    0.000027745   -0.000036926
     38        1           0.000034212    0.000003793   -0.000026238
     39        1          -0.000000805   -0.000005934    0.000007709
     40        1           0.000001161    0.000003900    0.000003395
     41        1          -0.000000630    0.000004699    0.000000050
     42        8           0.000000479    0.000000858   -0.000001849
     43        1          -0.000000718   -0.000000993   -0.000003152
     44        1          -0.000001801   -0.000002662   -0.000002949
     45        1          -0.000015923   -0.000010454    0.000009276
     46        1           0.000000165    0.000001781   -0.000002459
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000050144 RMS     0.000007995
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun 15 10:01:04 2021, MaxMem=  4294967296 cpu:        11.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000042807 RMS     0.000005991
 Search for a local minimum.
 Step number   6 out of a maximum of  257
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .59910D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.66D-06 DEPred=-3.59D-06 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 4.10D-02 DXNew= 1.4270D+00 1.2309D-01
 Trust test= 1.30D+00 RLast= 4.10D-02 DXMaxT set to 8.49D-01
 ITU=  1  1  1  1  0  0
     Eigenvalues ---    0.00024   0.00104   0.00176   0.00217   0.00219
     Eigenvalues ---    0.00225   0.00258   0.00295   0.00305   0.00316
     Eigenvalues ---    0.00339   0.00391   0.00572   0.00738   0.00831
     Eigenvalues ---    0.00938   0.01161   0.01206   0.01382   0.01802
     Eigenvalues ---    0.01930   0.01968   0.02049   0.02479   0.02833
     Eigenvalues ---    0.02961   0.03046   0.03286   0.03377   0.03564
     Eigenvalues ---    0.03786   0.03891   0.04000   0.04156   0.04328
     Eigenvalues ---    0.04471   0.04586   0.04644   0.04695   0.04705
     Eigenvalues ---    0.04769   0.04826   0.04857   0.04876   0.04909
     Eigenvalues ---    0.04922   0.04962   0.05008   0.05037   0.05246
     Eigenvalues ---    0.05884   0.05911   0.06030   0.06162   0.06310
     Eigenvalues ---    0.06593   0.08859   0.09198   0.09575   0.10040
     Eigenvalues ---    0.10235   0.10673   0.12590   0.12651   0.12701
     Eigenvalues ---    0.12990   0.13013   0.13461   0.13621   0.14224
     Eigenvalues ---    0.14241   0.15260   0.15319   0.15530   0.15642
     Eigenvalues ---    0.15848   0.16025   0.16257   0.17266   0.18683
     Eigenvalues ---    0.19231   0.19383   0.20020   0.20365   0.20488
     Eigenvalues ---    0.24619   0.25447   0.25529   0.26248   0.27210
     Eigenvalues ---    0.27466   0.28241   0.30452   0.30633   0.31389
     Eigenvalues ---    0.31630   0.33885   0.34335   0.34825   0.34867
     Eigenvalues ---    0.35003   0.35046   0.35163   0.35180   0.35261
     Eigenvalues ---    0.35309   0.35527   0.35543   0.35654   0.35793
     Eigenvalues ---    0.36074   0.36129   0.36206   0.36283   0.36639
     Eigenvalues ---    0.38139   0.46167   0.46890   0.47331   0.47562
     Eigenvalues ---    0.48036   0.48350   0.53825   0.55043   0.55107
     Eigenvalues ---    0.57101   0.57401   0.57874   0.65999   0.66917
     Eigenvalues ---    0.88709   0.88870
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3
 RFO step:  Lambda=-4.66025103D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.53D-04 SmlDif=  1.00D-05
 RMS Error=  0.4845174091D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.78655    0.14959    0.04719    0.01668
 Iteration  1 RMS(Cart)=  0.00149389 RMS(Int)=  0.00001540
 Iteration  2 RMS(Cart)=  0.00000607 RMS(Int)=  0.00001462
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001462
 ITry= 1 IFail=0 DXMaxC= 9.95D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91647   0.00000  -0.00002   0.00001  -0.00001   2.91646
    R2        2.86203   0.00000   0.00001   0.00000   0.00001   2.86204
    R3        2.78405   0.00000   0.00000  -0.00001   0.00000   2.78405
    R4        2.05247   0.00000   0.00001  -0.00001   0.00000   2.05248
    R5        2.88154   0.00000   0.00001  -0.00001   0.00000   2.88154
    R6        2.88281   0.00000   0.00000   0.00000   0.00000   2.88280
    R7        2.05625   0.00000   0.00000   0.00000   0.00000   2.05625
    R8        2.05264   0.00000   0.00000   0.00000   0.00000   2.05264
    R9        2.05123   0.00000   0.00000   0.00000   0.00000   2.05123
   R10        2.04698   0.00000   0.00000   0.00000   0.00000   2.04697
   R11        2.05366   0.00000   0.00000   0.00000   0.00000   2.05366
   R12        2.05301   0.00000   0.00000   0.00000   0.00000   2.05301
   R13        2.04997   0.00000   0.00000   0.00000   0.00000   2.04997
   R14        2.28010   0.00000   0.00000   0.00001   0.00002   2.28011
   R15        2.47349   0.00000  -0.00001  -0.00001  -0.00002   2.47347
   R16        1.90520   0.00000   0.00000   0.00000   0.00000   1.90520
   R17        1.90857   0.00000   0.00000   0.00000   0.00001   1.90858
   R18        3.81459   0.00000   0.00002  -0.00006  -0.00004   3.81455
   R19        3.81424  -0.00001   0.00004  -0.00007  -0.00003   3.81421
   R20        4.14888   0.00000  -0.00019   0.00000  -0.00019   4.14869
   R21        4.49667   0.00001  -0.00014   0.00041   0.00028   4.49694
   R22        2.05085   0.00000   0.00000   0.00000   0.00000   2.05085
   R23        2.05225   0.00000   0.00000   0.00000   0.00000   2.05225
   R24        2.05320   0.00000   0.00000   0.00000   0.00000   2.05320
   R25        2.88025   0.00000   0.00000   0.00000   0.00000   2.88025
   R26        2.05048   0.00000   0.00000   0.00000   0.00000   2.05048
   R27        2.88285   0.00000   0.00000   0.00000  -0.00001   2.88284
   R28        2.90734   0.00000   0.00001  -0.00001   0.00000   2.90734
   R29        2.05485   0.00000   0.00000   0.00000   0.00000   2.05485
   R30        2.05277   0.00000   0.00000   0.00001   0.00001   2.05278
   R31        2.05006   0.00000   0.00000   0.00000   0.00000   2.05006
   R32        2.47424   0.00000   0.00001   0.00000   0.00001   2.47425
   R33        1.81426   0.00000   0.00000   0.00000   0.00000   1.81426
   R34        2.77853   0.00000  -0.00001  -0.00001  -0.00001   2.77852
   R35        2.85951   0.00000   0.00001  -0.00002  -0.00001   2.85951
   R36        2.05470   0.00000   0.00000   0.00000   0.00000   2.05470
   R37        1.91993  -0.00001  -0.00001   0.00001   0.00001   1.91994
   R38        1.90651   0.00000   0.00000   0.00000   0.00000   1.90651
   R39        2.28072   0.00000  -0.00001   0.00000   0.00000   2.28072
   R40        1.80013  -0.00002   0.00001  -0.00001   0.00001   1.80014
   R41        1.81344   0.00000  -0.00001   0.00007   0.00006   1.81350
   R42        3.68995  -0.00002   0.00062   0.00032   0.00095   3.69090
   R43        1.80378   0.00000   0.00000   0.00000   0.00000   1.80378
   R44        1.80340   0.00000   0.00000   0.00000   0.00000   1.80340
   R45        1.81475   0.00000   0.00000   0.00000   0.00000   1.81475
    A1        2.02084   0.00000   0.00011  -0.00006   0.00005   2.02089
    A2        1.96109  -0.00001   0.00001   0.00000   0.00001   1.96110
    A3        1.89736   0.00000  -0.00002   0.00001  -0.00001   1.89735
    A4        1.88061   0.00001  -0.00001  -0.00002  -0.00003   1.88058
    A5        1.82960   0.00000  -0.00006   0.00006  -0.00001   1.82959
    A6        1.86386   0.00000  -0.00004   0.00003  -0.00001   1.86385
    A7        1.97312   0.00000   0.00001  -0.00001   0.00000   1.97312
    A8        1.96932   0.00000   0.00003  -0.00001   0.00002   1.96934
    A9        1.81284   0.00000  -0.00001   0.00000  -0.00001   1.81283
   A10        1.94794   0.00000   0.00000   0.00000   0.00001   1.94795
   A11        1.86605   0.00000  -0.00002   0.00001   0.00000   1.86604
   A12        1.88416   0.00000  -0.00001   0.00000  -0.00001   1.88415
   A13        1.94124   0.00000   0.00000   0.00000   0.00000   1.94124
   A14        1.90847   0.00000   0.00000   0.00000   0.00000   1.90847
   A15        1.95264   0.00000   0.00001   0.00000   0.00000   1.95264
   A16        1.88222   0.00000  -0.00001   0.00001   0.00000   1.88222
   A17        1.89086   0.00000   0.00000   0.00000   0.00000   1.89086
   A18        1.88628   0.00000   0.00000   0.00000   0.00000   1.88628
   A19        1.96697   0.00000   0.00000   0.00000   0.00000   1.96697
   A20        1.94252   0.00000   0.00001   0.00000   0.00001   1.94253
   A21        1.91630   0.00000  -0.00001   0.00000  -0.00001   1.91629
   A22        1.88665   0.00000   0.00001  -0.00001   0.00001   1.88666
   A23        1.86935   0.00000  -0.00001   0.00001  -0.00001   1.86935
   A24        1.87850   0.00000   0.00001   0.00000   0.00000   1.87850
   A25        2.15039   0.00000  -0.00003   0.00000  -0.00003   2.15035
   A26        1.99013   0.00000   0.00004   0.00000   0.00003   1.99017
   A27        2.14201   0.00000  -0.00001   0.00001   0.00000   2.14201
   A28        1.89921  -0.00001  -0.00002   0.00002   0.00000   1.89922
   A29        1.92458   0.00000   0.00000   0.00000   0.00000   1.92458
   A30        1.99848   0.00001  -0.00006   0.00001  -0.00005   1.99843
   A31        1.86084   0.00000   0.00000   0.00000   0.00000   1.86084
   A32        1.93143   0.00000   0.00007   0.00006   0.00013   1.93156
   A33        1.84412   0.00000   0.00000  -0.00009  -0.00008   1.84404
   A34        1.48615   0.00000   0.00007  -0.00006   0.00001   1.48615
   A35        1.60088   0.00000   0.00006  -0.00001   0.00005   1.60092
   A36        1.57214   0.00000   0.00002  -0.00004  -0.00001   1.57213
   A37        1.62398   0.00000  -0.00015   0.00011  -0.00004   1.62394
   A38        1.88803   0.00000   0.00001  -0.00001   0.00000   1.88804
   A39        1.94474   0.00000   0.00001   0.00001   0.00001   1.94475
   A40        1.88474   0.00000  -0.00001   0.00002   0.00000   1.88475
   A41        1.95219   0.00000   0.00000  -0.00001  -0.00001   1.95219
   A42        1.87468   0.00000   0.00000  -0.00001  -0.00001   1.87467
   A43        1.91682   0.00000   0.00000   0.00000  -0.00001   1.91682
   A44        1.88273   0.00000   0.00000   0.00000   0.00000   1.88272
   A45        1.88515   0.00000   0.00000   0.00000   0.00000   1.88515
   A46        1.84124   0.00000  -0.00001  -0.00001  -0.00002   1.84122
   A47        1.94566   0.00000  -0.00001   0.00000  -0.00001   1.94565
   A48        1.93355   0.00000   0.00001   0.00000   0.00001   1.93356
   A49        1.96977   0.00001   0.00001   0.00001   0.00002   1.96980
   A50        1.95834   0.00000   0.00000  -0.00002  -0.00002   1.95832
   A51        1.95771   0.00000   0.00000   0.00001   0.00001   1.95772
   A52        1.91428   0.00000   0.00000   0.00000   0.00000   1.91429
   A53        1.88795   0.00000   0.00000   0.00000  -0.00001   1.88794
   A54        1.86489   0.00000   0.00000   0.00001   0.00001   1.86490
   A55        1.87657   0.00000   0.00000   0.00000   0.00000   1.87657
   A56        1.91978   0.00000  -0.00001   0.00001   0.00000   1.91978
   A57        2.00436   0.00001   0.00002   0.00004   0.00005   2.00441
   A58        1.97801   0.00000  -0.00004   0.00002  -0.00001   1.97800
   A59        1.88787   0.00000  -0.00001   0.00003   0.00001   1.88788
   A60        1.89538  -0.00001  -0.00001  -0.00006  -0.00006   1.89531
   A61        1.86430   0.00000   0.00002  -0.00005  -0.00003   1.86426
   A62        1.82152   0.00000   0.00002   0.00002   0.00004   1.82156
   A63        1.97898   0.00000   0.00010  -0.00022  -0.00012   1.97887
   A64        1.90498   0.00000  -0.00018   0.00019   0.00001   1.90499
   A65        1.87281   0.00000  -0.00002   0.00006   0.00004   1.87286
   A66        1.90541   0.00000   0.00009  -0.00011  -0.00002   1.90539
   A67        1.92621   0.00001   0.00002   0.00001   0.00003   1.92624
   A68        1.87229   0.00000  -0.00003   0.00010   0.00007   1.87235
   A69        1.98396   0.00000  -0.00001  -0.00001  -0.00002   1.98394
   A70        2.14489   0.00000   0.00000   0.00001   0.00001   2.14490
   A71        2.15364   0.00000   0.00002   0.00000   0.00002   2.15365
   A72        1.85610  -0.00004  -0.00047  -0.00008  -0.00042   1.85568
   A73        2.20987   0.00000  -0.00109  -0.00302  -0.00401   2.20586
   A74        1.61409  -0.00003  -0.00052  -0.00100  -0.00143   1.61267
   A75        2.10032   0.00000   0.00030  -0.00026   0.00004   2.10036
   A76        2.16135   0.00001  -0.00034   0.00027  -0.00008   2.16128
   A77        1.87571   0.00000   0.00003  -0.00005  -0.00003   1.87568
   A78        1.91701   0.00000   0.00000   0.00001   0.00001   1.91701
   A79        2.78568  -0.00004   0.00096  -0.00216  -0.00120   2.78448
   A80        3.22486   0.00000  -0.00010   0.00010   0.00001   3.22486
   A81        3.19612   0.00000  -0.00013   0.00008  -0.00005   3.19607
   A82        3.14474   0.00000   0.00034  -0.00027   0.00008   3.14482
   A83        3.12502   0.00000   0.00037   0.00007   0.00044   3.12546
    D1       -1.35758   0.00000   0.00019  -0.00008   0.00011  -1.35747
    D2        0.87361   0.00000   0.00022  -0.00009   0.00013   0.87375
    D3        2.90945   0.00000   0.00022  -0.00010   0.00012   2.90957
    D4        2.75452   0.00000   0.00011   0.00000   0.00011   2.75462
    D5       -1.29748   0.00000   0.00014  -0.00001   0.00013  -1.29735
    D6        0.73836   0.00000   0.00013  -0.00002   0.00012   0.73848
    D7        0.69539   0.00000   0.00016  -0.00004   0.00012   0.69552
    D8        2.92658   0.00000   0.00020  -0.00005   0.00015   2.92673
    D9       -1.32076   0.00000   0.00019  -0.00005   0.00013  -1.32063
   D10       -2.34779   0.00000  -0.00075   0.00049  -0.00026  -2.34805
   D11        0.83184   0.00000  -0.00070   0.00044  -0.00026   0.83158
   D12       -0.13560   0.00000  -0.00066   0.00043  -0.00024  -0.13584
   D13        3.04403   0.00000  -0.00062   0.00038  -0.00024   3.04379
   D14        1.84511   0.00000  -0.00074   0.00047  -0.00027   1.84484
   D15       -1.25845   0.00000  -0.00069   0.00043  -0.00027  -1.25872
   D16       -1.34587   0.00000   0.00048  -0.00010   0.00038  -1.34549
   D17        0.68938   0.00000   0.00047  -0.00009   0.00038   0.68976
   D18        2.76606   0.00000   0.00044  -0.00020   0.00024   2.76630
   D19        2.69063   0.00000   0.00033  -0.00001   0.00033   2.69096
   D20       -1.55731   0.00000   0.00033   0.00000   0.00033  -1.55698
   D21        0.51937   0.00000   0.00030  -0.00011   0.00019   0.51956
   D22        0.73297   0.00000   0.00043  -0.00007   0.00036   0.73333
   D23        2.76822   0.00000   0.00043  -0.00007   0.00036   2.76858
   D24       -1.43828   0.00000   0.00040  -0.00018   0.00022  -1.43806
   D25       -0.90422   0.00000   0.00011  -0.00005   0.00006  -0.90416
   D26       -2.98109   0.00000   0.00012  -0.00006   0.00006  -2.98103
   D27        1.21305   0.00000   0.00011  -0.00005   0.00006   1.21311
   D28        3.13666   0.00000   0.00006  -0.00003   0.00003   3.13669
   D29        1.05979   0.00000   0.00007  -0.00004   0.00003   1.05982
   D30       -1.02926   0.00000   0.00007  -0.00003   0.00003  -1.02923
   D31        1.07994   0.00000   0.00008  -0.00004   0.00004   1.07998
   D32       -0.99694   0.00000   0.00009  -0.00005   0.00004  -0.99689
   D33       -3.08598   0.00000   0.00009  -0.00004   0.00004  -3.08594
   D34        0.92574   0.00000   0.00015  -0.00008   0.00008   0.92582
   D35       -1.19714   0.00000   0.00013  -0.00007   0.00006  -1.19707
   D36        3.00796   0.00000   0.00013  -0.00007   0.00006   3.00802
   D37       -3.11312   0.00000   0.00019  -0.00009   0.00009  -3.11303
   D38        1.04719   0.00000   0.00017  -0.00009   0.00008   1.04727
   D39       -1.03090   0.00000   0.00016  -0.00009   0.00008  -1.03082
   D40       -1.06731   0.00000   0.00016  -0.00007   0.00009  -1.06722
   D41        3.09300   0.00000   0.00014  -0.00007   0.00007   3.09308
   D42        1.01491   0.00000   0.00014  -0.00007   0.00007   1.01499
   D43        3.09707   0.00000  -0.00004   0.00003  -0.00002   3.09705
   D44       -0.00669   0.00000   0.00000  -0.00002  -0.00002  -0.00670
   D45       -1.90952   0.00000  -0.00024  -0.00031  -0.00055  -1.91007
   D46        1.21561   0.00000   0.00016  -0.00026  -0.00010   1.21551
   D47        2.21961   0.00000  -0.00023  -0.00039  -0.00062   2.21899
   D48       -0.93844   0.00000   0.00017  -0.00034  -0.00017  -0.93862
   D49        0.21188   0.00000  -0.00027  -0.00037  -0.00064   0.21125
   D50       -2.94617   0.00000   0.00012  -0.00031  -0.00019  -2.94636
   D51        2.50455  -0.00001   0.00011  -0.00160  -0.00149   2.50306
   D52        0.34720   0.00000   0.00007  -0.00147  -0.00140   0.34580
   D53       -1.66679   0.00000   0.00027  -0.00173  -0.00146  -1.66824
   D54        0.31924   0.00000   0.00017  -0.00173  -0.00156   0.31768
   D55       -1.83812   0.00000   0.00013  -0.00161  -0.00147  -1.83959
   D56        2.43109   0.00000   0.00034  -0.00187  -0.00153   2.42955
   D57       -1.67810   0.00000   0.00003  -0.00162  -0.00159  -1.67969
   D58        2.44772   0.00000   0.00000  -0.00149  -0.00150   2.44622
   D59        0.43374   0.00000   0.00020  -0.00176  -0.00156   0.43218
   D60       -1.90486  -0.00001   0.00036  -0.00130  -0.00094  -1.90580
   D61        2.25021   0.00000   0.00031  -0.00115  -0.00084   2.24937
   D62        0.22671   0.00000   0.00044  -0.00139  -0.00095   0.22576
   D63        1.25330   0.00000  -0.00001  -0.00137  -0.00138   1.25193
   D64       -0.87481   0.00000  -0.00006  -0.00122  -0.00128  -0.87609
   D65       -2.89831   0.00000   0.00007  -0.00146  -0.00139  -2.89970
   D66        1.68870   0.00000   0.00014   0.00000   0.00013   1.68883
   D67       -2.07762   0.00000   0.00013  -0.00012   0.00001  -2.07761
   D68       -1.45112   0.00000   0.00052  -0.00027   0.00025  -1.45087
   D69        1.06575   0.00000   0.00051  -0.00038   0.00013   1.06588
   D70       -1.05203   0.00000  -0.00004  -0.00008  -0.00012  -1.05215
   D71       -3.11893   0.00000  -0.00003  -0.00007  -0.00011  -3.11904
   D72        0.95511   0.00000  -0.00005  -0.00009  -0.00014   0.95498
   D73        3.11537   0.00000  -0.00006  -0.00007  -0.00013   3.11524
   D74        1.04846   0.00000  -0.00005  -0.00007  -0.00012   1.04835
   D75       -1.16068   0.00000  -0.00006  -0.00008  -0.00015  -1.16082
   D76        1.03559   0.00000  -0.00005  -0.00005  -0.00011   1.03548
   D77       -1.03132   0.00000  -0.00005  -0.00005  -0.00010  -1.03141
   D78        3.04273   0.00000  -0.00006  -0.00007  -0.00013   3.04260
   D79       -3.09732   0.00000  -0.00011   0.00006  -0.00005  -3.09737
   D80        1.05642   0.00000  -0.00011   0.00007  -0.00004   1.05638
   D81       -1.02757   0.00000  -0.00011   0.00006  -0.00005  -1.02762
   D82       -1.03187   0.00000  -0.00012   0.00006  -0.00006  -1.03193
   D83        3.12186   0.00000  -0.00011   0.00006  -0.00005   3.12181
   D84        1.03788   0.00000  -0.00011   0.00005  -0.00006   1.03782
   D85        1.15730   0.00000  -0.00010   0.00007  -0.00004   1.15727
   D86       -0.97215   0.00000  -0.00010   0.00007  -0.00003  -0.97217
   D87       -3.05613   0.00000  -0.00010   0.00007  -0.00003  -3.05617
   D88        3.11721   0.00000  -0.00022   0.00008  -0.00014   3.11707
   D89       -0.97351   0.00000  -0.00025   0.00006  -0.00019  -0.97370
   D90        1.03726   0.00000  -0.00025   0.00011  -0.00014   1.03711
   D91        1.08427   0.00000  -0.00022   0.00009  -0.00013   1.08414
   D92       -3.00644   0.00000  -0.00025   0.00007  -0.00018  -3.00662
   D93       -0.99568   0.00000  -0.00025   0.00012  -0.00013  -0.99581
   D94       -1.11144   0.00000  -0.00023   0.00009  -0.00014  -1.11158
   D95        1.08103   0.00000  -0.00026   0.00006  -0.00020   1.08084
   D96        3.09180   0.00000  -0.00026   0.00011  -0.00014   3.09165
   D97        3.08870   0.00000   0.00003  -0.00002   0.00001   3.08871
   D98       -0.01407   0.00000  -0.00001   0.00001   0.00000  -0.01407
   D99        2.74109   0.00000  -0.00007   0.00052   0.00045   2.74154
   D100      -1.41423   0.00000  -0.00017   0.00053   0.00037  -1.41386
   D101       0.63952   0.00000  -0.00013   0.00059   0.00046   0.63997
   D102       0.50632   0.00000  -0.00003   0.00050   0.00048   0.50680
   D103       2.63419  -0.00001  -0.00012   0.00052   0.00040   2.63459
   D104      -1.59525   0.00000  -0.00009   0.00057   0.00048  -1.59477
   D105      -1.44904   0.00000  -0.00006   0.00053   0.00047  -1.44857
   D106       0.67883  -0.00001  -0.00016   0.00055   0.00039   0.67922
   D107       2.73257   0.00000  -0.00012   0.00061   0.00048   2.73305
   D108       0.75652   0.00000   0.00008   0.00011   0.00019   0.75671
   D109      -2.42412  -0.00001   0.00012   0.00008   0.00020  -2.42393
   D110       3.00611   0.00001   0.00006   0.00013   0.00020   3.00631
   D111      -0.17453   0.00000   0.00010   0.00010   0.00021  -0.17432
   D112      -1.29337   0.00000   0.00010   0.00005   0.00015  -1.29322
   D113       1.80917   0.00000   0.00014   0.00002   0.00016   1.80933
   D114       0.61950   0.00001   0.00113   0.00687   0.00801   0.62750
   D115      -1.55243   0.00001   0.00106   0.00710   0.00816  -1.54428
   D116       2.64334   0.00001   0.00100   0.00709   0.00810   2.65144
   D117      -2.25863   0.00002   0.00128   0.00371   0.00506  -2.25358
   D118       2.04857  -0.00002  -0.00293  -0.00728  -0.01030   2.03826
   D119       0.08454   0.00004  -0.00198  -0.00528  -0.00718   0.07736
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.009953     0.001800     NO 
 RMS     Displacement     0.001496     0.001200     NO 
 Predicted change in Energy=-2.640154D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun 15 10:01:04 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.950984    0.100439   -0.425230
      2          6           0       -4.296028    0.839552   -0.262683
      3          6           0       -5.496246   -0.008416   -0.669601
      4          1           0       -5.362592   -0.428293   -1.662423
      5          1           0       -6.385913    0.613175   -0.688358
      6          1           0       -5.669339   -0.822147    0.024106
      7          6           0       -4.477605    1.439408    1.128142
      8          1           0       -3.644208    2.070728    1.424635
      9          1           0       -4.597740    0.664127    1.879665
     10          1           0       -5.368950    2.057381    1.148204
     11          6           0       -2.616909   -0.905374    0.656679
     12          8           0       -1.531958   -0.977441    1.179683
     13          7           0       -1.812425    1.027925   -0.543258
     14          1           0       -1.799525    1.409910   -1.476192
     15          1           0       -1.930147    1.808426    0.086828
     16         29           0       -0.022102    0.218890   -0.079737
     17          1           0        4.973468    0.281456   -0.340802
     18          1           0        4.602722   -2.154522   -0.090921
     19          1           0        3.977255   -1.903143    1.534395
     20          6           0        4.637152   -1.497035    0.772749
     21          6           0        4.261226   -0.067813    0.399818
     22          1           0        3.681548    0.548126    2.411779
     23          6           0        4.339904    0.863208    1.605745
     24          1           0        4.093097    1.889259    1.348230
     25          8           0        3.538462    1.917784   -1.475825
     26          6           0        2.890409   -0.028114   -0.297504
     27          1           0        5.646059   -1.520089    1.171429
     28          7           0        1.765393   -0.497923    0.524372
     29          6           0        2.542581    1.333553   -0.858409
     30          8           0        1.441116    1.821202   -0.783644
     31          1           0        3.248164    2.752911   -1.850010
     32          1           0        5.348839    0.860208    2.004411
     33          8           0        1.302274   -3.323109   -0.083215
     34          8           0       -0.117624    1.493321    1.705325
     35         17           0       -0.051202   -1.142481   -2.031326
     36          1           0       -0.429596    1.138730    2.534811
     37          1           0        1.918393   -3.983487   -0.386080
     38          1           0        0.846144   -3.001565   -0.863927
     39          1           0        0.519732    2.174499    1.906571
     40          1           0       -4.231084    1.659071   -0.975550
     41          1           0       -2.980427   -0.478671   -1.343613
     42          8           0       -3.597381   -1.723031    0.945365
     43          1           0       -3.308965   -2.357167    1.606360
     44          1           0        2.934823   -0.675862   -1.169669
     45          1           0        1.740453   -1.513448    0.506598
     46          1           0        1.891728   -0.218063    1.485392
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543325   0.000000
     3  C    2.559282   1.524846   0.000000
     4  H    2.761532   2.168931   1.086211   0.000000
     5  H    3.482940   2.144776   1.085465   1.755175   0.000000
     6  H    2.905601   2.174736   1.083212   1.758861   1.755343
     7  C    2.556633   1.525514   2.523035   3.472573   2.761155
     8  H    2.790090   2.188083   3.484065   4.327572   3.755815
     9  H    2.888267   2.170590   2.785388   3.784807   3.129681
    10  H    3.485954   2.150551   2.754657   3.752098   2.548118
    11  C    1.514527   2.590258   3.294561   3.625550   4.280246
    12  O    2.398167   3.608596   4.480451   4.801342   5.438797
    13  N    1.473254   2.506490   3.828903   3.997097   4.594547
    14  H    2.035951   2.833803   4.040790   4.013617   4.721274
    15  H    2.054637   2.580362   4.073102   4.454714   4.677969
    16  Cu   2.951567   4.322630   5.510523   5.607547   6.404996
    17  H    7.926970   9.286611  10.478886  10.444356  11.369537
    18  H    7.890190   9.390513  10.340687  10.235086  11.347563
    19  H    7.473618   8.899386   9.909329   9.981361  10.893472
    20  C    7.846457   9.291580  10.343216  10.347326  11.317940
    21  C    7.261198   8.630690   9.816081   9.848892  10.724245
    22  H    7.227692   8.418990   9.697244   9.967397  10.534175
    23  C    7.606822   8.835774  10.133449  10.319270  10.971262
    24  H    7.480917   8.606645   9.981398  10.190443  10.751080
    25  O    6.820514   8.000845   9.272874   9.206936  10.040683
    26  C    5.844204   7.238711   8.394929   8.374675   9.306673
    27  H    8.892951  10.318414  11.394100  11.419857  12.360339
    28  N    4.848092   6.256926   7.375404   7.456212   8.315590
    29  C    5.646899   6.882259   8.152255   8.138937   8.959121
    30  O    4.730753   5.843787   7.175478   7.219621   7.920277
    31  H    6.891666   7.943261   9.245702   9.181524   9.936969
    32  H    8.681444   9.907755  11.203603  11.394765  12.042277
    33  O    5.470636   6.978606   7.586232   7.436014   8.658449
    34  O    3.808846   4.664710   6.068365   6.522577   6.767260
    35  Cl   3.540216   5.007505   5.726159   5.371873   6.709281
    36  H    4.024586   4.781713   6.103699   6.663842   6.792845
    37  H    6.355377   7.867399   8.417746   8.202512   9.496429
    38  H    4.922709   6.446519   7.015883   6.768141   8.087015
    39  H    4.667429   5.447870   6.898824   7.356220   7.540512
    40  H    2.090656   1.088121   2.115361   2.471679   2.412398
    41  H    1.086123   2.153353   2.646654   2.403933   3.635770
    42  O    2.370949   2.917931   3.025510   3.404831   3.987834
    43  H    3.208635   3.832314   3.934569   4.315424   4.853481
    44  H    5.983274   7.443407   8.472218   8.315720   9.421751
    45  H    5.048021   6.524378   7.484543   7.505696   8.484590
    46  H    5.215725   6.516337   7.698708   7.910632   8.598575
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784556   0.000000
     8  H    3.798863   1.086749   0.000000
     9  H    2.607764   1.086406   1.759205   0.000000
    10  H    3.105722   1.084800   1.746805   1.752415   0.000000
    11  C    3.118398   3.030258   3.240723   2.807618   4.073480
    12  O    4.298534   3.810597   3.716577   3.547357   4.892203
    13  N    4.315142   3.172709   2.883657   3.709567   4.070589
    14  H    4.712583   3.735712   3.500620   4.432604   4.477441
    15  H    4.572243   2.776698   2.190100   3.411706   3.607473
    16  Cu   5.743329   4.774949   4.337291   4.997395   5.785903
    17  H   10.706094   9.634388   8.976782   9.832850  10.598900
    18  H   10.358750   9.841483   9.389437   9.822245  10.895403
    19  H    9.823762   9.100678   8.595953   8.957713  10.158073
    20  C   10.355660   9.582682   9.040731   9.548775  10.625296
    21  C    9.966258   8.897715   8.253454   9.011490   9.890239
    22  H    9.747704   8.307459   7.547150   8.297181   9.262073
    23  C   10.272632   8.849213   8.076940   8.944056   9.792714
    24  H   10.218130   8.585320   7.739810   8.792838   9.465654
    25  O    9.723200   8.441967   7.747697   8.889811   9.286927
    26  C    8.602512   7.646811   7.076166   7.828897   8.640392
    27  H   11.394811  10.547467   9.963290  10.497991  11.581419
    28  N    7.458594   6.564511   6.055760   6.608830   7.603788
    29  C    8.535895   7.296615   6.635667   7.676546   8.194067
    30  O    7.628782   6.231528   5.549710   6.700732   7.082712
    31  H    9.788525   8.383448   7.661167   8.934859   9.150285
    32  H   11.320432   9.882425   9.092657   9.949293  10.818379
    33  O    7.407410   7.586563   7.472267   7.386549   8.658596
    34  O    6.245752   4.398349   3.584547   4.559538   5.310835
    35  Cl   5.990900   6.020086   5.931111   6.263441   6.973304
    36  H    6.132176   4.295987   3.526308   4.245926   5.211892
    37  H    8.230189   8.521117   8.418714   8.318287   9.589134
    38  H    6.927481   7.213382   7.150450   7.113400   8.262506
    39  H    7.129387   5.110742   4.193021   5.335772   5.938469
    40  H    3.037159   2.129447   2.504950   3.045751   2.442073
    41  H    3.036261   3.468450   3.821419   3.783016   4.283195
    42  O    2.439943   3.287738   3.824200   2.751756   4.179847
    43  H    3.229734   4.001049   4.444285   3.296036   4.893024
    44  H    8.687814   8.043531   7.586688   8.236110   9.044103
    45  H    7.457595   6.911578   6.533276   6.841040   7.981610
    46  H    7.724637   6.591149   5.990731   6.561014   7.616350
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206584   0.000000
    13  N    2.413438   2.658699   0.000000
    14  H    3.252352   3.581160   1.008189   0.000000
    15  H    2.856761   3.018931   1.009976   1.618305   0.000000
    16  Cu   2.922208   2.301524   2.018575   2.554965   2.488977
    17  H    7.747087   6.798329   6.829828   6.959594   7.083390
    18  H    7.364941   6.374500   7.175423   7.457407   7.642967
    19  H    6.726732   5.597693   6.813824   7.308292   7.125208
    20  C    7.279075   6.204312   7.050130   7.412076   7.384171
    21  C    6.933702   5.915792   6.243338   6.514275   6.476985
    22  H    6.698030   5.570105   6.256692   6.775039   6.203618
    23  C    7.240570   6.168329   6.518934   6.891285   6.520283
    24  H    7.301533   6.315664   6.260576   6.552108   6.154440
    25  O    7.099745   6.414297   5.503955   5.362093   5.688544
    26  C    5.657791   4.758218   4.826206   5.045067   5.172848
    27  H    8.301776   7.198504   8.066071   8.428019   8.345913
    28  N    4.403191   3.395864   4.033463   4.511177   4.378094
    29  C    5.824827   5.108461   4.377077   4.386498   4.596115
    30  O    5.096696   4.530587   3.357469   3.339241   3.481853
    31  H    7.352933   6.778211   5.503885   5.236655   5.608770
    32  H    8.269631   7.169554   7.602793   7.969685   7.586823
    33  O    4.663998   3.889722   5.370706   5.827779   6.067134
    34  O    3.619367   2.895048   2.853957   3.599694   2.450318
    35  Cl   3.723498   3.539838   3.166530   3.143168   4.089605
    36  H    3.534131   2.744040   3.376241   4.247163   2.948350
    37  H    5.579524   4.836615   6.249636   6.640782   6.970019
    38  H    4.324233   3.732129   4.838140   5.180303   5.634514
    39  H    4.570160   3.830473   3.571449   4.172126   3.073659
    40  H    3.441818   4.345286   2.536757   2.495036   2.538753
    41  H    2.077351   2.951924   2.067517   2.231332   2.894834
    42  O    1.308904   2.208343   3.601364   4.348740   3.998493
    43  H    1.867764   2.289858   4.280110   5.096215   4.643521
    44  H    5.848927   5.055941   5.082484   5.182514   5.605213
    45  H    4.402145   3.383640   4.492629   5.000892   4.968336
    46  H    4.635404   3.520191   4.403255   5.004660   4.546358
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.002779   0.000000
    18  H    5.198289   2.476668   0.000000
    19  H    4.806589   3.046520   1.759560   0.000000
    20  C    5.037835   2.125120   1.086002   1.086505   0.000000
    21  C    4.319615   1.085263   2.170668   2.176314   1.524163
    22  H    4.475832   3.052356   3.796891   2.620299   2.789674
    23  C    4.720497   2.128118   3.471951   2.790932   2.520513
    24  H    4.665199   2.492572   4.322388   3.798735   3.477666
    25  O    4.184844   2.454606   4.431059   4.883999   4.233697
    26  C    2.931067   2.106382   2.737938   2.837750   2.520770
    27  H    6.059498   2.446382   1.756298   1.750252   1.085067
    28  N    2.018392   3.412874   3.342655   2.808402   3.050724
    29  C    2.902826   2.698896   4.123092   4.273172   3.880738
    30  O    2.281204   3.878717   5.126598   5.067154   4.862890
    31  H    4.499975   3.370827   5.386291   5.802122   5.183647
    32  H    5.796721   2.444562   3.746426   3.120620   2.753195
    33  O    3.781499   5.151398   3.501230   3.433436   3.897259
    34  O    2.195391   5.619117   6.230163   5.322896   5.693841
    35  Cl   2.379680   5.489333   5.142801   5.433363   5.474413
    36  H    2.801432   6.180386   6.562332   5.447399   5.976960
    37  H    4.638894   5.246453   3.261572   3.500709   3.862250
    38  H    3.426388   5.299688   3.927710   4.094183   4.394777
    39  H    2.839614   5.335735   6.277038   5.359118   5.631950
    40  H    4.537855   9.328693   9.662412   9.293332   9.574088
    41  H    3.291756   8.052817   7.866503   7.662988   7.971421
    42  O    4.195773   8.895597   8.276579   7.599638   8.239441
    43  H    4.503605   8.908001   8.094234   7.300706   8.035888
    44  H    3.275964   2.399907   2.476292   3.147196   2.710209
    45  H    2.539958   3.793700   2.993424   2.492290   2.908946
    46  H    2.510638   3.616853   3.685665   2.681663   3.111427
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182521   0.000000
    23  C    1.525533   1.087382   0.000000
    24  H    2.181257   1.760439   1.086282   0.000000
    25  O    2.825424   4.124306   3.354178   2.878145   0.000000
    26  C    1.538497   2.880654   2.553007   2.798430   2.365360
    27  H    2.149942   3.110512   2.752231   3.750547   4.823784
    28  N    2.535684   2.885858   3.106470   3.434470   3.602805
    29  C    2.549648   3.550813   3.086041   2.753573   1.309316
    30  O    3.594716   4.104996   3.876843   3.403311   2.210725
    31  H    3.747601   4.817857   4.087190   3.418852   0.960065
    32  H    2.149150   1.744478   1.084847   1.751117   4.063001
    33  O    4.425569   5.183860   5.441050   6.083296   5.865736
    34  O    4.828646   3.978214   4.502946   4.244344   4.864859
    35  Cl   5.065807   6.044233   6.044244   6.147199   4.749683
    36  H    5.293180   4.155172   4.866951   4.735611   5.695402
    37  H    4.630227   5.610013   5.772480   6.498177   6.215880
    38  H    4.676189   5.600900   5.765597   6.273476   5.641187
    39  H    4.614873   3.591296   4.050148   3.627953   4.540841
    40  H    8.774571   8.678591   8.986564   8.645515   7.789933
    41  H    7.459886   7.716164   8.005411   7.930185   6.946682
    42  O    8.049538   7.764749   8.374081   8.506138   8.368867
    43  H    8.000292   7.612930   8.299157   8.537522   8.640736
    44  H    2.142979   3.857787   3.470722   3.776408   2.680506
    45  H    2.907844   3.412866   3.689683   4.221574   4.351573
    46  H    2.610664   2.156083   2.679029   3.050515   4.005294
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460832   0.000000
    28  N    1.470327   4.064859   0.000000
    29  C    1.513187   4.679219   2.422892   0.000000
    30  O    2.399323   5.715600   2.682238   1.206904   0.000000
    31  H    3.205053   5.756520   4.290015   1.869680   2.295789
    32  H    3.483074   2.539294   4.108056   4.036692   4.895617
    33  O    3.664026   4.867595   2.926656   4.880961   5.193631
    34  O    3.921014   6.525774   2.984201   3.697965   2.955020
    35  Cl   3.591800   6.546679   3.201103   3.772822   3.545016
    36  H    4.517296   6.770651   3.396833   4.515056   3.870074
    37  H    4.074020   4.731771   3.605758   5.374348   5.837830
    38  H    3.652570   5.420022   3.006762   4.655231   4.859991
    39  H    3.915298   6.361576   3.256376   3.527637   2.865488
    40  H    7.349966  10.595968   6.546764   6.782493   5.677760
    41  H    5.980306   9.045786   5.100249   5.832940   5.015278
    42  O    6.819742   9.248430   5.517016   7.091927   6.398242
    43  H    6.890677   9.004572   5.511496   7.344187   6.762703
    44  H    1.087301   3.680252   2.066157   2.070866   2.935218
    45  H    2.043330   3.961793   1.015987   3.257617   3.588066
    46  H    2.052355   3.986081   1.008881   2.885224   3.083857
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.780348   0.000000
    33  O    6.620126   6.183285   0.000000
    34  O    5.055246   5.511126   5.330382   0.000000
    35  Cl   5.108109   7.032665   3.222137   4.573228   0.000000
    36  H    5.946273   5.809407   5.455405   0.954520   5.118272
    37  H    7.020716   6.398733   0.952591   6.206026   3.828505
    38  H    6.313166   6.589000   0.959665   5.266299   2.371548
    39  H    4.678761   5.005718   5.898755   0.954320   5.180285
    40  H    7.609226  10.064456   7.499095   4.912750   5.141476
    41  H    7.035262   9.076262   5.293482   4.623896   3.081225
    42  O    8.643476   9.371742   5.255934   4.799079   4.666166
    43  H    9.003074   9.244864   5.005120   5.002070   5.032021
    44  H    3.509635   4.273380   3.294467   4.721057   3.142695
    45  H    5.101825   4.571448   1.953139   3.732299   3.128690
    46  H    4.668138   3.658369   3.528355   2.648529   4.122721
                   36         37         38         39         40
    36  H    0.000000
    37  H    6.346791   0.000000
    38  H    5.506449   1.530434   0.000000
    39  H    1.539067   6.718131   5.879953   0.000000
    40  H    5.200452   8.366720   6.892912   5.580550   0.000000
    41  H    4.915781   6.099102   4.608442   5.463892   2.503908
    42  O    4.555313   6.107877   4.965188   5.750241   3.940826
    43  H    4.623211   5.825805   4.876730   5.940121   4.862791
    44  H    5.323085   3.547890   3.140852   4.839471   7.539219
    45  H    3.982061   2.632419   2.211927   4.129290   6.922492
    46  H    2.886298   4.204941   3.789516   2.790003   6.860663
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.677403   0.000000
    43  H    3.512696   0.960326   0.000000
    44  H    5.921091   6.945474   7.036904   0.000000
    45  H    5.175012   5.359936   5.236216   2.222148   0.000000
    46  H    5.639954   5.717244   5.624732   2.889113   1.630627
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.38D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.946456   -0.084856    0.419894
      2          6           0       -4.294335   -0.825264    0.290009
      3          6           0       -5.490989    0.043322    0.662478
      4          1           0       -5.354529    0.503905    1.636694
      5          1           0       -6.382836   -0.573722    0.708283
      6          1           0       -5.662103    0.827921   -0.064484
      7          6           0       -4.479884   -1.482153   -1.074271
      8          1           0       -3.649132   -2.128336   -1.345052
      9          1           0       -4.598253   -0.738581   -1.857450
     10          1           0       -5.373449   -2.097202   -1.067400
     11          6           0       -2.610234    0.873575   -0.703564
     12          8           0       -1.525727    0.919769   -1.230398
     13          7           0       -1.811049   -1.010693    0.575313
     14          1           0       -1.798275   -1.353335    1.523404
     15          1           0       -1.932381   -1.816455   -0.021408
     16         29           0       -0.018473   -0.228240    0.076230
     17          1           0        4.977184   -0.297860    0.333830
     18          1           0        4.614778    2.126847   -0.017377
     19          1           0        3.986271    1.809913   -1.630010
     20          6           0        4.645726    1.433663   -0.852804
     21          6           0        4.265210    0.022671   -0.419927
     22          1           0        3.680684   -0.674851   -2.403658
     23          6           0        4.338980   -0.958291   -1.585913
     24          1           0        4.088864   -1.971765   -1.285380
     25          8           0        3.537866   -1.880050    1.538041
     26          6           0        2.895184    0.017145    0.280051
     27          1           0        5.654181    1.436365   -1.253282
     28          7           0        1.770761    0.456199   -0.559453
     29          6           0        2.543254   -1.318583    0.897877
     30          8           0        1.439963   -1.804955    0.844884
     31          1           0        3.245093   -2.697729    1.947201
     32          1           0        5.347391   -0.975625   -1.985538
     33          8           0        1.318502    3.305995   -0.070129
     34          8           0       -0.120890   -1.575921   -1.653801
     35         17           0       -0.040148    1.213727    1.969148
     36          1           0       -0.432695   -1.255239   -2.497038
     37          1           0        1.937367    3.976243    0.204102
     38          1           0        0.862263    3.019063    0.723894
     39          1           0        0.513771   -2.267223   -1.827101
     40          1           0       -4.231365   -1.614454    1.036482
     41          1           0       -2.972623    0.532292    1.313263
     42          8           0       -3.588171    1.681966   -1.025077
     43          1           0       -3.298375    2.286832   -1.712378
     44          1           0        2.943056    0.700670    1.124282
     45          1           0        1.749458    1.471661   -0.584179
     46          1           0        1.894829    0.135902   -1.508061
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4836567      0.1534997      0.1436550
 Leave Link  202 at Tue Jun 15 10:01:04 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2616.0120165761 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3150
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     228
 GePol: Fraction of low-weight points (<1% of avg)   =       7.24%
 GePol: Cavity surface area                          =    413.060 Ang**2
 GePol: Cavity volume                                =    455.418 Ang**3
 Leave Link  301 at Tue Jun 15 10:01:04 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.46D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   664   664   664   664   664 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Tue Jun 15 10:01:06 2021, MaxMem=  4294967296 cpu:        17.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun 15 10:01:06 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22779.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000073   -0.000016    0.000062 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Leave Link  401 at Tue Jun 15 10:01:08 2021, MaxMem=  4294967296 cpu:        26.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29767500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.21D-15 for    183.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.99D-15 for   2972   1006.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   3130.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.83D-10 for   2505   2473.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.55D-15 for    379.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.31D-15 for   2948    773.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    973.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.79D-16 for   1695    181.
 E= -3057.96973556653    
 DIIS: error= 1.25D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96973556653     IErMin= 1 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 3.36D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.460 Goal=   None    Shift=    0.000
 RMSDP=5.61D-05 MaxDP=8.14D-03              OVMax= 7.93D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.26D-05    CP:  9.99D-01
 E= -3057.96974545381     Delta-E=       -0.000009887285 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96974545381     IErMin= 2 ErrMin= 1.96D-05
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 3.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff:     -0.106D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.74D-06 MaxDP=1.36D-03 DE=-9.89D-06 OVMax= 1.77D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.45D-06    CP:  9.99D-01  1.08D+00
 E= -3057.96974574051     Delta-E=       -0.000000286695 Rises=F Damp=F
 DIIS: error= 6.68D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96974574051     IErMin= 3 ErrMin= 6.68D-06
 ErrMax= 6.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 8.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.527D-01 0.437D+00 0.616D+00
 Coeff:     -0.527D-01 0.437D+00 0.616D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=6.12D-04 DE=-2.87D-07 OVMax= 3.43D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  9.99D-01  1.08D+00  8.20D-01
 E= -3057.96974578584     Delta-E=       -0.000000045336 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96974578584     IErMin= 4 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 2.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-02-0.528D-01 0.207D+00 0.844D+00
 Coeff:      0.169D-02-0.528D-01 0.207D+00 0.844D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.75D-07 MaxDP=1.21D-04 DE=-4.53D-08 OVMax= 1.99D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.42D-07    CP:  9.99D-01  1.08D+00  9.12D-01  8.54D-01
 E= -3057.96974579203     Delta-E=       -0.000000006187 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96974579203     IErMin= 5 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 2.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-02-0.480D-01 0.689D-01 0.398D+00 0.578D+00
 Coeff:      0.331D-02-0.480D-01 0.689D-01 0.398D+00 0.578D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.91D-05 DE=-6.19D-09 OVMax= 5.48D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  9.99D-01  1.08D+00  9.21D-01  8.90D-01  9.49D-01
 E= -3057.96974579261     Delta-E=       -0.000000000576 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96974579261     IErMin= 6 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-10 BMatP= 3.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-02-0.166D-01-0.515D-02 0.449D-01 0.281D+00 0.694D+00
 Coeff:      0.150D-02-0.166D-01-0.515D-02 0.449D-01 0.281D+00 0.694D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=2.71D-05 DE=-5.76D-10 OVMax= 6.65D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.53D-08    CP:  9.99D-01  1.08D+00  9.23D-01  9.05D-01  9.61D-01
                    CP:  1.26D+00
 E= -3057.96974579290     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96974579290     IErMin= 7 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 6.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.333D-04 0.254D-02-0.139D-01-0.554D-01-0.971D-02 0.256D+00
 Coeff-Com:  0.820D+00
 Coeff:     -0.333D-04 0.254D-02-0.139D-01-0.554D-01-0.971D-02 0.256D+00
 Coeff:      0.820D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.74D-08 MaxDP=9.51D-06 DE=-2.96D-10 OVMax= 7.30D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.13D-08    CP:  9.99D-01  1.08D+00  9.22D-01  9.07D-01  1.01D+00
                    CP:  1.43D+00  1.20D+00
 E= -3057.96974579325     Delta-E=       -0.000000000344 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96974579325     IErMin= 8 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.582D-03 0.753D-02-0.328D-02-0.378D-01-0.106D+00-0.162D+00
 Coeff-Com:  0.347D+00 0.955D+00
 Coeff:     -0.582D-03 0.753D-02-0.328D-02-0.378D-01-0.106D+00-0.162D+00
 Coeff:      0.347D+00 0.955D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.33D-08 MaxDP=1.07D-05 DE=-3.44D-10 OVMax= 9.15D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.49D-08    CP:  9.99D-01  1.08D+00  9.20D-01  9.11D-01  1.04D+00
                    CP:  1.55D+00  1.35D+00  1.68D+00
 E= -3057.96974579345     Delta-E=       -0.000000000201 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96974579345     IErMin= 9 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-03 0.166D-02 0.976D-02 0.276D-01-0.401D-01-0.285D+00
 Coeff-Com: -0.547D+00 0.377D+00 0.146D+01
 Coeff:     -0.268D-03 0.166D-02 0.976D-02 0.276D-01-0.401D-01-0.285D+00
 Coeff:     -0.547D+00 0.377D+00 0.146D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.92D-08 MaxDP=1.96D-05 DE=-2.01D-10 OVMax= 1.66D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  9.99D-01  1.08D+00  9.16D-01  9.18D-01  1.06D+00
                    CP:  1.67D+00  1.63D+00  3.00D+00  2.28D+00
 E= -3057.96974579378     Delta-E=       -0.000000000337 Rises=F Damp=F
 DIIS: error= 8.22D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96974579378     IErMin=10 ErrMin= 8.22D-07
 ErrMax= 8.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 9.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.673D-03-0.102D-01 0.981D-02 0.689D-01 0.125D+00 0.679D-01
 Coeff-Com: -0.890D+00-0.117D+01 0.923D+00 0.188D+01
 Coeff:      0.673D-03-0.102D-01 0.981D-02 0.689D-01 0.125D+00 0.679D-01
 Coeff:     -0.890D+00-0.117D+01 0.923D+00 0.188D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=3.91D-05 DE=-3.37D-10 OVMax= 3.39D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  9.99D-01  1.08D+00  9.10D-01  9.33D-01  1.10D+00
                    CP:  1.90D+00  2.17D+00  3.00D+00  3.00D+00  2.74D+00
 E= -3057.96974579408     Delta-E=       -0.000000000298 Rises=F Damp=F
 DIIS: error= 2.10D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96974579408     IErMin=11 ErrMin= 2.10D-07
 ErrMax= 2.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 5.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-03-0.350D-02 0.862D-03 0.141D-01 0.452D-01 0.788D-01
 Coeff-Com: -0.120D+00-0.436D+00-0.693D-01 0.531D+00 0.958D+00
 Coeff:      0.268D-03-0.350D-02 0.862D-03 0.141D-01 0.452D-01 0.788D-01
 Coeff:     -0.120D+00-0.436D+00-0.693D-01 0.531D+00 0.958D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.39D-08 MaxDP=1.28D-05 DE=-2.98D-10 OVMax= 9.71D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  9.99D-01  1.08D+00  9.08D-01  9.39D-01  1.12D+00
                    CP:  1.93D+00  2.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.30D+00
 E= -3057.96974579419     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 9.32D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96974579419     IErMin=12 ErrMin= 9.32D-08
 ErrMax= 9.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 8.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-04 0.111D-02-0.170D-02-0.102D-01-0.139D-01 0.781D-02
 Coeff-Com:  0.172D+00 0.132D+00-0.242D+00-0.276D+00 0.341D+00 0.890D+00
 Coeff:     -0.587D-04 0.111D-02-0.170D-02-0.102D-01-0.139D-01 0.781D-02
 Coeff:      0.172D+00 0.132D+00-0.242D+00-0.276D+00 0.341D+00 0.890D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=5.09D-06 DE=-1.05D-10 OVMax= 2.91D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.45D-09    CP:  9.99D-01  1.08D+00  9.07D-01  9.42D-01  1.12D+00
                    CP:  1.93D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.39D+00
 E= -3057.96974579418     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 7.41D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -3057.96974579419     IErMin=13 ErrMin= 7.41D-08
 ErrMax= 7.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-13 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-04 0.514D-03-0.196D-03-0.234D-02-0.714D-02-0.955D-02
 Coeff-Com:  0.298D-01 0.699D-01-0.149D-01-0.941D-01-0.852D-01 0.827D-01
 Coeff-Com:  0.103D+01
 Coeff:     -0.363D-04 0.514D-03-0.196D-03-0.234D-02-0.714D-02-0.955D-02
 Coeff:      0.298D-01 0.699D-01-0.149D-01-0.941D-01-0.852D-01 0.827D-01
 Coeff:      0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.06D-09 MaxDP=1.21D-06 DE= 8.19D-12 OVMax= 6.28D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.60D-09    CP:  9.99D-01  1.08D+00  9.07D-01  9.43D-01  1.12D+00
                    CP:  1.94D+00  2.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.46D+00  1.34D+00
 E= -3057.96974579436     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 6.33D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96974579436     IErMin=14 ErrMin= 6.33D-08
 ErrMax= 6.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-13 BMatP= 6.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-04-0.654D-03 0.834D-03 0.536D-02 0.795D-02-0.300D-02
 Coeff-Com: -0.878D-01-0.807D-01 0.123D+00 0.154D+00-0.148D+00-0.467D+00
 Coeff-Com: -0.213D+00 0.171D+01
 Coeff:      0.365D-04-0.654D-03 0.834D-03 0.536D-02 0.795D-02-0.300D-02
 Coeff:     -0.878D-01-0.807D-01 0.123D+00 0.154D+00-0.148D+00-0.467D+00
 Coeff:     -0.213D+00 0.171D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.85D-09 MaxDP=8.36D-07 DE=-1.76D-10 OVMax= 1.39D-06

 Error on total polarization charges =  0.01588
 SCF Done:  E(UBHandHLYP) =  -3057.96974579     A.U. after   14 cycles
            NFock= 14  Conv=0.48D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053164171086D+03 PE=-1.246841416246D+04 EE= 3.741268229004D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Tue Jun 15 10:10:26 2021, MaxMem=  4294967296 cpu:      8860.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11558577D+03


 **** Warning!!: The largest beta MO coefficient is  0.11521906D+03

 Leave Link  801 at Tue Jun 15 10:10:26 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Tue Jun 15 10:10:29 2021, MaxMem=  4294967296 cpu:        38.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun 15 10:10:29 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun 15 10:31:48 2021, MaxMem=  4294967296 cpu:     20362.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.03D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.57D+01 4.93D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.15D-01 6.96D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.37D-03 4.24D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.15D-05 4.18D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.32D-07 2.56D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 1.78D-09 2.38D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.56D-11 2.40D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.94D-13 2.24D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 1.09D-14 4.10D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 2.03D-15 2.14D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 2.92D-15 2.98D-09.
      3 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 6.56D-15 4.08D-09.
      3 vectors produced by pass 13 Test12= 1.10D-13 1.00D-09 XBig12= 2.20D-14 6.56D-09.
      1 vectors produced by pass 14 Test12= 1.10D-13 1.00D-09 XBig12= 1.44D-15 2.05D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension  1004 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun 15 12:54:45 2021, MaxMem=  4294967296 cpu:    136803.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Tue Jun 15 12:55:11 2021, MaxMem=  4294967296 cpu:       409.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun 15 12:55:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun 15 13:08:48 2021, MaxMem=  4294967296 cpu:     13052.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.38435299D-01-2.45788868D+00-2.47612036D+00
 Polarizability= 2.61189888D+02 2.09113275D+00 2.27825661D+02
                -4.92841864D+00-1.57768165D+00 2.20535198D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000389    0.000002453    0.000000260
      2        6          -0.000000096    0.000001714    0.000002337
      3        6          -0.000000556    0.000003359    0.000001138
      4        1          -0.000000624    0.000004559    0.000000403
      5        1           0.000000048    0.000003593    0.000002375
      6        1          -0.000000288    0.000002367    0.000000041
      7        6           0.000001660    0.000000288    0.000003314
      8        1           0.000001490   -0.000001088    0.000003817
      9        1           0.000000666   -0.000000642    0.000001941
     10        1           0.000000848    0.000000486    0.000004110
     11        6          -0.000002472    0.000000732   -0.000000223
     12        8           0.000000307   -0.000001756   -0.000000017
     13        7          -0.000000066    0.000001495    0.000001964
     14        1           0.000000010    0.000003359    0.000002831
     15        1           0.000001568    0.000000310    0.000003024
     16       29           0.000000596    0.000000694    0.000001663
     17        1          -0.000000010   -0.000000830   -0.000000720
     18        1          -0.000000654   -0.000001340   -0.000004468
     19        1          -0.000000095   -0.000003189   -0.000004144
     20        6          -0.000000489   -0.000002264   -0.000003342
     21        6          -0.000000011   -0.000001745   -0.000001240
     22        1           0.000001333   -0.000004570    0.000000251
     23        6           0.000002251   -0.000004162   -0.000000133
     24        1           0.000000926   -0.000003075    0.000001766
     25        8           0.000000152    0.000000624    0.000001450
     26        6          -0.000000327   -0.000000381   -0.000000647
     27        1          -0.000000287   -0.000003272   -0.000003522
     28        7           0.000003105   -0.000000550   -0.000005066
     29        6          -0.000001984    0.000001827    0.000001352
     30        8           0.000000677    0.000001272    0.000001366
     31        1           0.000000464    0.000001971    0.000003346
     32        1           0.000000722   -0.000004460   -0.000000093
     33        8          -0.000007020   -0.000004267    0.000010927
     34        8           0.000000754   -0.000001395    0.000000603
     35       17          -0.000000897    0.000002628   -0.000001958
     36        1           0.000000769   -0.000003711    0.000001298
     37        1          -0.000004837    0.000008455   -0.000015251
     38        1           0.000009128    0.000001711   -0.000010786
     39        1           0.000000631   -0.000003767    0.000005139
     40        1           0.000000592    0.000003876    0.000003373
     41        1          -0.000000431    0.000003484   -0.000000331
     42        8          -0.000000370   -0.000000196   -0.000002262
     43        1          -0.000000466   -0.000001327   -0.000003067
     44        1          -0.000000838    0.000000600   -0.000001374
     45        1          -0.000004694   -0.000003711    0.000000042
     46        1          -0.000000794   -0.000000160   -0.000001486
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000015251 RMS     0.000003075
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun 15 13:08:49 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000012309 RMS     0.000001890
 Search for a local minimum.
 Step number   7 out of a maximum of  257
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18898D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.72D-08 DEPred=-2.64D-07 R= 2.55D-01
 Trust test= 2.55D-01 RLast= 2.08D-02 DXMaxT set to 8.49D-01
 ITU=  0  1  1  1  1  0  0
     Eigenvalues ---    0.00023   0.00105   0.00177   0.00217   0.00220
     Eigenvalues ---    0.00229   0.00258   0.00295   0.00305   0.00316
     Eigenvalues ---    0.00339   0.00390   0.00571   0.00738   0.00833
     Eigenvalues ---    0.00935   0.01159   0.01203   0.01379   0.01800
     Eigenvalues ---    0.01929   0.01968   0.02044   0.02480   0.02821
     Eigenvalues ---    0.02968   0.03045   0.03287   0.03378   0.03563
     Eigenvalues ---    0.03785   0.03890   0.04003   0.04154   0.04328
     Eigenvalues ---    0.04471   0.04586   0.04646   0.04695   0.04706
     Eigenvalues ---    0.04769   0.04826   0.04857   0.04876   0.04909
     Eigenvalues ---    0.04922   0.04962   0.05008   0.05040   0.05247
     Eigenvalues ---    0.05887   0.05912   0.06046   0.06166   0.06309
     Eigenvalues ---    0.06597   0.08859   0.09194   0.09577   0.10045
     Eigenvalues ---    0.10236   0.10675   0.12589   0.12650   0.12694
     Eigenvalues ---    0.12989   0.13012   0.13462   0.13620   0.14222
     Eigenvalues ---    0.14244   0.15261   0.15318   0.15530   0.15642
     Eigenvalues ---    0.15848   0.16025   0.16258   0.17263   0.18689
     Eigenvalues ---    0.19231   0.19388   0.20017   0.20366   0.20486
     Eigenvalues ---    0.24623   0.25445   0.25533   0.26233   0.27215
     Eigenvalues ---    0.27489   0.28279   0.30453   0.30630   0.31391
     Eigenvalues ---    0.31628   0.33891   0.34334   0.34826   0.34868
     Eigenvalues ---    0.35003   0.35045   0.35163   0.35180   0.35262
     Eigenvalues ---    0.35310   0.35527   0.35542   0.35656   0.35794
     Eigenvalues ---    0.36074   0.36129   0.36206   0.36282   0.36641
     Eigenvalues ---    0.38134   0.46180   0.46889   0.47330   0.47563
     Eigenvalues ---    0.48033   0.48349   0.53808   0.55043   0.55107
     Eigenvalues ---    0.57101   0.57400   0.57873   0.65942   0.66882
     Eigenvalues ---    0.88707   0.88864
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-3.25910740D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.53D-04 SmlDif=  1.00D-05
 RMS Error=  0.1422573250D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.39492   -0.34825   -0.04064   -0.00270   -0.00333
 Iteration  1 RMS(Cart)=  0.00070779 RMS(Int)=  0.00000226
 Iteration  2 RMS(Cart)=  0.00000095 RMS(Int)=  0.00000209
 ITry= 1 IFail=0 DXMaxC= 4.84D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91646   0.00000   0.00000   0.00000   0.00001   2.91647
    R2        2.86204   0.00000   0.00000   0.00000   0.00000   2.86204
    R3        2.78405   0.00000   0.00000   0.00000   0.00000   2.78404
    R4        2.05248   0.00000   0.00000   0.00000   0.00000   2.05247
    R5        2.88154   0.00000   0.00000   0.00000   0.00000   2.88154
    R6        2.88280   0.00000   0.00000   0.00000   0.00000   2.88280
    R7        2.05625   0.00000   0.00000   0.00000   0.00000   2.05625
    R8        2.05264   0.00000   0.00000   0.00000   0.00000   2.05264
    R9        2.05123   0.00000   0.00000   0.00000   0.00000   2.05123
   R10        2.04697   0.00000   0.00000   0.00000   0.00000   2.04698
   R11        2.05366   0.00000   0.00000   0.00000   0.00000   2.05366
   R12        2.05301   0.00000   0.00000   0.00000   0.00000   2.05301
   R13        2.04997   0.00000   0.00000   0.00000   0.00000   2.04997
   R14        2.28011   0.00000   0.00000   0.00000   0.00000   2.28011
   R15        2.47347   0.00000   0.00000   0.00001   0.00000   2.47347
   R16        1.90520   0.00000   0.00000   0.00000   0.00000   1.90520
   R17        1.90858   0.00000   0.00000   0.00000   0.00000   1.90858
   R18        3.81455   0.00000  -0.00002   0.00001  -0.00001   3.81454
   R19        3.81421   0.00000  -0.00001   0.00000  -0.00001   3.81420
   R20        4.14869   0.00000  -0.00011  -0.00015  -0.00026   4.14843
   R21        4.49694   0.00000   0.00010  -0.00007   0.00003   4.49697
   R22        2.05085   0.00000   0.00000   0.00000   0.00000   2.05085
   R23        2.05225   0.00000   0.00000   0.00000   0.00000   2.05225
   R24        2.05320   0.00000   0.00000   0.00000   0.00000   2.05320
   R25        2.88025   0.00000   0.00000   0.00000   0.00000   2.88025
   R26        2.05048   0.00000   0.00000   0.00000   0.00000   2.05048
   R27        2.88284   0.00000   0.00000   0.00000  -0.00001   2.88283
   R28        2.90734   0.00000   0.00000   0.00000  -0.00001   2.90733
   R29        2.05485   0.00000   0.00000   0.00000   0.00000   2.05485
   R30        2.05278   0.00000   0.00000   0.00000   0.00000   2.05278
   R31        2.05006   0.00000   0.00000   0.00000   0.00000   2.05006
   R32        2.47425   0.00000   0.00000   0.00000   0.00000   2.47425
   R33        1.81426   0.00000   0.00000   0.00000   0.00000   1.81426
   R34        2.77852   0.00000   0.00000  -0.00001  -0.00001   2.77851
   R35        2.85951   0.00000   0.00000   0.00001   0.00000   2.85951
   R36        2.05470   0.00000   0.00000   0.00000   0.00000   2.05470
   R37        1.91994   0.00000   0.00000   0.00000   0.00000   1.91994
   R38        1.90651   0.00000   0.00000   0.00000   0.00000   1.90651
   R39        2.28072   0.00000   0.00000   0.00000   0.00000   2.28071
   R40        1.80014  -0.00001   0.00000   0.00000   0.00000   1.80014
   R41        1.81350   0.00000   0.00002   0.00000   0.00003   1.81353
   R42        3.69090   0.00000   0.00040   0.00004   0.00044   3.69133
   R43        1.80378   0.00000   0.00000   0.00000   0.00000   1.80378
   R44        1.80340   0.00000   0.00000   0.00000   0.00000   1.80340
   R45        1.81475   0.00000   0.00000   0.00000   0.00000   1.81475
    A1        2.02089   0.00000  -0.00002  -0.00003  -0.00004   2.02085
    A2        1.96110   0.00000   0.00000  -0.00002  -0.00002   1.96108
    A3        1.89735   0.00000   0.00000   0.00001   0.00001   1.89736
    A4        1.88058   0.00001  -0.00001   0.00002   0.00001   1.88059
    A5        1.82959   0.00000   0.00002   0.00001   0.00003   1.82962
    A6        1.86385   0.00000   0.00001   0.00001   0.00002   1.86387
    A7        1.97312   0.00000   0.00000   0.00001   0.00001   1.97313
    A8        1.96934   0.00000  -0.00001  -0.00002  -0.00002   1.96931
    A9        1.81283   0.00000   0.00000   0.00000   0.00000   1.81283
   A10        1.94795   0.00000   0.00000   0.00000   0.00000   1.94796
   A11        1.86604   0.00000   0.00000   0.00000   0.00001   1.86605
   A12        1.88415   0.00000   0.00000   0.00000   0.00000   1.88415
   A13        1.94124   0.00000   0.00000   0.00000   0.00000   1.94124
   A14        1.90847   0.00000   0.00000   0.00000   0.00000   1.90846
   A15        1.95264   0.00000   0.00000   0.00000   0.00000   1.95264
   A16        1.88222   0.00000   0.00000   0.00000   0.00000   1.88222
   A17        1.89086   0.00000   0.00000   0.00000   0.00000   1.89086
   A18        1.88628   0.00000   0.00000   0.00000   0.00000   1.88628
   A19        1.96697   0.00000   0.00000   0.00000   0.00000   1.96697
   A20        1.94253   0.00000   0.00000   0.00000   0.00000   1.94253
   A21        1.91629   0.00000   0.00000   0.00000   0.00000   1.91630
   A22        1.88666   0.00000   0.00000   0.00000   0.00000   1.88665
   A23        1.86935   0.00000   0.00000   0.00000   0.00000   1.86935
   A24        1.87850   0.00000   0.00000   0.00000   0.00000   1.87850
   A25        2.15035   0.00000   0.00000   0.00001   0.00001   2.15037
   A26        1.99017   0.00000   0.00000  -0.00002  -0.00002   1.99015
   A27        2.14201   0.00000   0.00000   0.00000   0.00000   2.14201
   A28        1.89922   0.00000   0.00000   0.00000   0.00000   1.89922
   A29        1.92458   0.00000   0.00000   0.00000   0.00000   1.92458
   A30        1.99843   0.00001   0.00001   0.00005   0.00006   1.99849
   A31        1.86084   0.00000   0.00000   0.00000  -0.00001   1.86083
   A32        1.93156   0.00000   0.00002  -0.00001   0.00001   1.93158
   A33        1.84404   0.00000  -0.00003  -0.00004  -0.00007   1.84397
   A34        1.48615   0.00000   0.00000   0.00000   0.00000   1.48615
   A35        1.60092   0.00000   0.00001   0.00000   0.00000   1.60093
   A36        1.57213   0.00000   0.00000   0.00003   0.00003   1.57216
   A37        1.62394   0.00000   0.00000  -0.00003  -0.00004   1.62390
   A38        1.88804   0.00000   0.00000   0.00000   0.00000   1.88804
   A39        1.94475   0.00000   0.00000   0.00000   0.00001   1.94476
   A40        1.88475   0.00000   0.00000   0.00000   0.00000   1.88475
   A41        1.95219   0.00000   0.00000   0.00000   0.00000   1.95219
   A42        1.87467   0.00000   0.00000   0.00000   0.00000   1.87467
   A43        1.91682   0.00000   0.00000   0.00000   0.00000   1.91681
   A44        1.88272   0.00000   0.00000   0.00000  -0.00001   1.88272
   A45        1.88515   0.00000   0.00000   0.00000   0.00000   1.88515
   A46        1.84122   0.00000  -0.00001   0.00000  -0.00001   1.84121
   A47        1.94565   0.00000   0.00000   0.00000  -0.00001   1.94564
   A48        1.93356   0.00000   0.00001   0.00000   0.00001   1.93357
   A49        1.96980   0.00000   0.00001   0.00001   0.00002   1.96981
   A50        1.95832   0.00000  -0.00001   0.00000  -0.00001   1.95831
   A51        1.95772   0.00000   0.00000   0.00000   0.00000   1.95772
   A52        1.91429   0.00000   0.00000   0.00000   0.00000   1.91429
   A53        1.88794   0.00000   0.00000   0.00000   0.00000   1.88795
   A54        1.86490   0.00000   0.00000   0.00000   0.00000   1.86490
   A55        1.87657   0.00000   0.00000   0.00000   0.00000   1.87657
   A56        1.91978   0.00000   0.00000   0.00000   0.00000   1.91978
   A57        2.00441   0.00000   0.00002   0.00002   0.00004   2.00445
   A58        1.97800   0.00000   0.00001   0.00002   0.00003   1.97803
   A59        1.88788   0.00000   0.00001  -0.00001   0.00000   1.88788
   A60        1.89531   0.00000  -0.00003  -0.00002  -0.00005   1.89527
   A61        1.86426   0.00000  -0.00002  -0.00001  -0.00003   1.86424
   A62        1.82156   0.00000   0.00001  -0.00001   0.00000   1.82156
   A63        1.97887   0.00000  -0.00008  -0.00001  -0.00009   1.97878
   A64        1.90499   0.00000   0.00004  -0.00004   0.00000   1.90499
   A65        1.87286   0.00000   0.00003   0.00001   0.00004   1.87289
   A66        1.90539   0.00000  -0.00001   0.00001   0.00001   1.90540
   A67        1.92624   0.00000   0.00000   0.00001   0.00001   1.92625
   A68        1.87235   0.00000   0.00002   0.00001   0.00004   1.87239
   A69        1.98394   0.00000  -0.00001   0.00001   0.00000   1.98394
   A70        2.14490   0.00000   0.00000   0.00000   0.00001   2.14491
   A71        2.15365   0.00000   0.00000  -0.00001  -0.00001   2.15365
   A72        1.85568  -0.00001  -0.00019   0.00001  -0.00020   1.85548
   A73        2.20586   0.00000  -0.00187  -0.00006  -0.00194   2.20392
   A74        1.61267  -0.00001  -0.00068   0.00003  -0.00066   1.61201
   A75        2.10036   0.00000  -0.00008  -0.00005  -0.00014   2.10023
   A76        2.16128   0.00000   0.00007  -0.00004   0.00003   2.16130
   A77        1.87568   0.00000  -0.00001   0.00001   0.00000   1.87568
   A78        1.91701   0.00000   0.00000   0.00000   0.00000   1.91701
   A79        2.78448  -0.00001  -0.00050   0.00001  -0.00049   2.78399
   A80        3.22486   0.00000   0.00000  -0.00004  -0.00003   3.22483
   A81        3.19607   0.00000   0.00000   0.00000   0.00000   3.19606
   A82        3.14482   0.00000  -0.00007  -0.00001  -0.00008   3.14474
   A83        3.12546   0.00000   0.00006  -0.00005   0.00001   3.12547
    D1       -1.35747   0.00000  -0.00002  -0.00001  -0.00002  -1.35749
    D2        0.87375   0.00000  -0.00002  -0.00001  -0.00003   0.87372
    D3        2.90957   0.00000  -0.00002  -0.00002  -0.00004   2.90954
    D4        2.75462   0.00000   0.00001   0.00001   0.00002   2.75464
    D5       -1.29735   0.00000   0.00001   0.00000   0.00001  -1.29734
    D6        0.73848   0.00000   0.00000   0.00000   0.00000   0.73848
    D7        0.69552   0.00000   0.00000   0.00000   0.00000   0.69551
    D8        2.92673   0.00000   0.00000  -0.00001  -0.00001   2.92672
    D9       -1.32063   0.00000  -0.00001  -0.00001  -0.00002  -1.32064
   D10       -2.34805   0.00000   0.00015   0.00018   0.00033  -2.34772
   D11        0.83158   0.00000   0.00013   0.00018   0.00031   0.83189
   D12       -0.13584   0.00000   0.00013   0.00015   0.00028  -0.13556
   D13        3.04379   0.00000   0.00011   0.00014   0.00025   3.04405
   D14        1.84484   0.00000   0.00014   0.00018   0.00032   1.84515
   D15       -1.25872   0.00000   0.00012   0.00017   0.00030  -1.25842
   D16       -1.34549   0.00000   0.00000  -0.00015  -0.00014  -1.34564
   D17        0.68976   0.00000   0.00000  -0.00015  -0.00015   0.68961
   D18        2.76630   0.00000  -0.00003  -0.00017  -0.00020   2.76610
   D19        2.69096   0.00000   0.00003  -0.00011  -0.00008   2.69088
   D20       -1.55698   0.00000   0.00003  -0.00012  -0.00009  -1.55707
   D21        0.51956   0.00000  -0.00001  -0.00013  -0.00014   0.51942
   D22        0.73333   0.00000   0.00001  -0.00014  -0.00013   0.73320
   D23        2.76858   0.00000   0.00001  -0.00015  -0.00014   2.76845
   D24       -1.43806   0.00000  -0.00003  -0.00016  -0.00019  -1.43825
   D25       -0.90416   0.00000   0.00000  -0.00001  -0.00001  -0.90417
   D26       -2.98103   0.00000  -0.00001  -0.00001  -0.00001  -2.98104
   D27        1.21311   0.00000  -0.00001  -0.00001  -0.00001   1.21309
   D28        3.13669   0.00000   0.00000   0.00001   0.00001   3.13670
   D29        1.05982   0.00000   0.00000   0.00001   0.00001   1.05983
   D30       -1.02923   0.00000   0.00000   0.00001   0.00001  -1.02922
   D31        1.07998   0.00000   0.00000   0.00000   0.00000   1.07998
   D32       -0.99689   0.00000   0.00000   0.00000   0.00000  -0.99689
   D33       -3.08594   0.00000   0.00000   0.00000   0.00000  -3.08594
   D34        0.92582   0.00000  -0.00001  -0.00002  -0.00003   0.92578
   D35       -1.19707   0.00000  -0.00001  -0.00001  -0.00003  -1.19710
   D36        3.00802   0.00000  -0.00001  -0.00001  -0.00003   3.00800
   D37       -3.11303   0.00000  -0.00002  -0.00002  -0.00004  -3.11306
   D38        1.04727   0.00000  -0.00002  -0.00001  -0.00003   1.04724
   D39       -1.03082   0.00000  -0.00002  -0.00001  -0.00003  -1.03085
   D40       -1.06722   0.00000  -0.00001  -0.00001  -0.00002  -1.06725
   D41        3.09308   0.00000  -0.00001  -0.00001  -0.00002   3.09306
   D42        1.01499   0.00000  -0.00001  -0.00001  -0.00002   1.01497
   D43        3.09705   0.00000   0.00000   0.00001   0.00002   3.09707
   D44       -0.00670   0.00000  -0.00001   0.00001   0.00000  -0.00671
   D45       -1.91007   0.00000  -0.00015   0.00009  -0.00007  -1.91014
   D46        1.21551   0.00000  -0.00010   0.00004  -0.00006   1.21544
   D47        2.21899   0.00000  -0.00018   0.00006  -0.00012   2.21887
   D48       -0.93862   0.00000  -0.00013   0.00001  -0.00012  -0.93873
   D49        0.21125   0.00000  -0.00017   0.00009  -0.00008   0.21117
   D50       -2.94636   0.00000  -0.00012   0.00004  -0.00008  -2.94644
   D51        2.50306   0.00000  -0.00071  -0.00002  -0.00072   2.50234
   D52        0.34580   0.00000  -0.00067   0.00001  -0.00066   0.34514
   D53       -1.66824   0.00000  -0.00074   0.00001  -0.00073  -1.66898
   D54        0.31768   0.00000  -0.00074  -0.00003  -0.00077   0.31690
   D55       -1.83959   0.00000  -0.00070   0.00000  -0.00071  -1.84030
   D56        2.42955   0.00000  -0.00077  -0.00001  -0.00078   2.42877
   D57       -1.67969   0.00000  -0.00071  -0.00001  -0.00072  -1.68041
   D58        2.44622   0.00000  -0.00067   0.00002  -0.00065   2.44558
   D59        0.43218   0.00000  -0.00074   0.00002  -0.00072   0.43146
   D60       -1.90580   0.00000  -0.00055  -0.00009  -0.00064  -1.90644
   D61        2.24937   0.00000  -0.00051  -0.00008  -0.00059   2.24878
   D62        0.22576   0.00000  -0.00058  -0.00007  -0.00065   0.22511
   D63        1.25193   0.00000  -0.00060  -0.00004  -0.00064   1.25128
   D64       -0.87609   0.00000  -0.00057  -0.00003  -0.00059  -0.87668
   D65       -2.89970   0.00000  -0.00063  -0.00002  -0.00066  -2.90036
   D66        1.68883   0.00000   0.00002  -0.00002   0.00000   1.68883
   D67       -2.07761   0.00000  -0.00004  -0.00018  -0.00022  -2.07783
   D68       -1.45087   0.00000  -0.00005  -0.00003  -0.00008  -1.45095
   D69        1.06588   0.00000  -0.00011  -0.00019  -0.00031   1.06557
   D70       -1.05215   0.00000   0.00000  -0.00004  -0.00003  -1.05218
   D71       -3.11904   0.00000   0.00001  -0.00003  -0.00002  -3.11906
   D72        0.95498   0.00000  -0.00001  -0.00004  -0.00005   0.95493
   D73        3.11524   0.00000   0.00000  -0.00004  -0.00004   3.11520
   D74        1.04835   0.00000   0.00000  -0.00003  -0.00003   1.04832
   D75       -1.16082   0.00000  -0.00001  -0.00004  -0.00005  -1.16087
   D76        1.03548   0.00000   0.00000  -0.00003  -0.00003   1.03545
   D77       -1.03141   0.00000   0.00001  -0.00003  -0.00002  -1.03144
   D78        3.04260   0.00000  -0.00001  -0.00004  -0.00005   3.04255
   D79       -3.09737   0.00000   0.00002   0.00000   0.00003  -3.09734
   D80        1.05638   0.00000   0.00003   0.00000   0.00003   1.05641
   D81       -1.02762   0.00000   0.00002   0.00000   0.00003  -1.02759
   D82       -1.03193   0.00000   0.00002   0.00000   0.00002  -1.03192
   D83        3.12181   0.00000   0.00002   0.00000   0.00002   3.12183
   D84        1.03782   0.00000   0.00002   0.00000   0.00002   1.03783
   D85        1.15727   0.00000   0.00003   0.00000   0.00003   1.15730
   D86       -0.97217   0.00000   0.00003   0.00000   0.00003  -0.97214
   D87       -3.05617   0.00000   0.00003   0.00000   0.00003  -3.05614
   D88        3.11707   0.00000   0.00003  -0.00004  -0.00001   3.11705
   D89       -0.97370   0.00000   0.00001  -0.00003  -0.00002  -0.97372
   D90        1.03711   0.00000   0.00002  -0.00003   0.00000   1.03711
   D91        1.08414   0.00000   0.00003  -0.00003   0.00000   1.08414
   D92       -3.00662   0.00000   0.00001  -0.00002  -0.00001  -3.00663
   D93       -0.99581   0.00000   0.00003  -0.00002   0.00001  -0.99580
   D94       -1.11158   0.00000   0.00003  -0.00004  -0.00001  -1.11159
   D95        1.08084   0.00000   0.00001  -0.00002  -0.00002   1.08082
   D96        3.09165   0.00000   0.00002  -0.00002   0.00000   3.09165
   D97        3.08871   0.00000  -0.00001  -0.00001  -0.00002   3.08868
   D98       -0.01407   0.00000   0.00000   0.00000   0.00000  -0.01407
   D99        2.74154   0.00000   0.00028   0.00023   0.00051   2.74205
   D100      -1.41386   0.00000   0.00027   0.00019   0.00046  -1.41340
   D101       0.63997   0.00000   0.00030   0.00022   0.00051   0.64049
   D102       0.50680   0.00000   0.00028   0.00020   0.00048   0.50728
   D103       2.63459   0.00000   0.00027   0.00016   0.00043   2.63502
   D104      -1.59477   0.00000   0.00030   0.00019   0.00048  -1.59428
   D105      -1.44857   0.00000   0.00029   0.00022   0.00052  -1.44805
   D106       0.67922   0.00000   0.00029   0.00018   0.00046   0.67969
   D107       2.73305   0.00000   0.00031   0.00021   0.00052   2.73357
   D108       0.75671   0.00000   0.00003  -0.00014  -0.00012   0.75659
   D109      -2.42393   0.00000   0.00002  -0.00016  -0.00014  -2.42406
   D110       3.00631   0.00000   0.00004  -0.00012  -0.00008   3.00623
   D111      -0.17432   0.00000   0.00003  -0.00013  -0.00010  -0.17443
   D112      -1.29322   0.00000   0.00001  -0.00014  -0.00013  -1.29335
   D113       1.80933   0.00000   0.00000  -0.00015  -0.00015   1.80918
   D114       0.62750   0.00000   0.00289   0.00032   0.00321   0.63071
   D115      -1.54428   0.00000   0.00297   0.00035   0.00331  -1.54096
   D116       2.65144   0.00000   0.00295   0.00032   0.00328   2.65471
   D117      -2.25358   0.00001   0.00239   0.00004   0.00243  -2.25115
   D118       2.03826  -0.00001  -0.00403  -0.00027  -0.00428   2.03398
   D119       0.07736   0.00001  -0.00252  -0.00028  -0.00282   0.07455
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.004839     0.001800     NO 
 RMS     Displacement     0.000708     0.001200     YES
 Predicted change in Energy=-2.421169D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun 15 13:08:49 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.951103    0.100466   -0.425305
      2          6           0       -4.296145    0.839590   -0.262762
      3          6           0       -5.496358   -0.008280   -0.669896
      4          1           0       -5.362644   -0.428009   -1.662772
      5          1           0       -6.386005    0.613340   -0.688621
      6          1           0       -5.669524   -0.822113    0.023673
      7          6           0       -4.477794    1.439230    1.128147
      8          1           0       -3.644382    2.070451    1.424808
      9          1           0       -4.598028    0.663833    1.879535
     10          1           0       -5.369106    2.057249    1.148247
     11          6           0       -2.617184   -0.905474    0.656533
     12          8           0       -1.532393   -0.977441    1.179882
     13          7           0       -1.812531    1.027967   -0.543083
     14          1           0       -1.799467    1.409997   -1.475996
     15          1           0       -1.930379    1.808440    0.087015
     16         29           0       -0.022251    0.219061   -0.079199
     17          1           0        4.973248    0.280664   -0.341444
     18          1           0        4.601833   -2.155155   -0.090851
     19          1           0        3.977154   -1.903190    1.534679
     20          6           0        4.636842   -1.497470    0.772645
     21          6           0        4.261198   -0.068217    0.399544
     22          1           0        3.682555    0.548324    2.411608
     23          6           0        4.340664    0.863043    1.605231
     24          1           0        4.094046    1.889110    1.347597
     25          8           0        3.538279    1.917260   -1.476148
     26          6           0        2.890122   -0.028254   -0.297247
     27          1           0        5.645916   -1.520739    1.170891
     28          7           0        1.765254   -0.497531    0.525127
     29          6           0        2.542442    1.333383   -0.858321
     30          8           0        1.441107    1.821286   -0.783343
     31          1           0        3.248059    2.752371   -1.850431
     32          1           0        5.349767    0.859834    2.003469
     33          8           0        1.303115   -3.322912   -0.082856
     34          8           0       -0.118147    1.493518    1.705657
     35         17           0       -0.050920   -1.142440   -2.030720
     36          1           0       -0.430262    1.138845    2.535056
     37          1           0        1.920954   -3.981342   -0.386462
     38          1           0        0.847351   -3.000674   -0.863513
     39          1           0        0.519221    2.174631    1.907084
     40          1           0       -4.231121    1.659219   -0.975494
     41          1           0       -2.980472   -0.478516   -1.343768
     42          8           0       -3.597616   -1.723343    0.944761
     43          1           0       -3.309315   -2.357540    1.605747
     44          1           0        2.933993   -0.676214   -1.169283
     45          1           0        1.740244   -1.513067    0.507935
     46          1           0        1.891774   -0.217098    1.485956
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543328   0.000000
     3  C    2.559291   1.524845   0.000000
     4  H    2.761546   2.168929   1.086211   0.000000
     5  H    3.482947   2.144774   1.085465   1.755177   0.000000
     6  H    2.905605   2.174734   1.083213   1.758861   1.755344
     7  C    2.556616   1.525514   2.523037   3.472574   2.761161
     8  H    2.790052   2.188083   3.484067   4.327572   3.755829
     9  H    2.888257   2.170590   2.785379   3.784799   3.129671
    10  H    3.485943   2.150554   2.754677   3.752116   2.548144
    11  C    1.514526   2.590224   3.294543   3.625562   4.280215
    12  O    2.398176   3.608483   4.480398   4.801393   5.438698
    13  N    1.473253   2.506472   3.828898   3.997107   4.594535
    14  H    2.035949   2.833849   4.040829   4.013649   4.721329
    15  H    2.054635   2.580284   4.073032   4.454649   4.677871
    16  Cu   2.951615   4.322607   5.510577   5.607691   6.405015
    17  H    7.926844   9.286563  10.478741  10.444079  11.369425
    18  H    7.889647   9.389998  10.340107  10.234489  11.347003
    19  H    7.473749   8.899501   9.909504   9.981567  10.893624
    20  C    7.846362   9.291511  10.343131  10.347208  11.317861
    21  C    7.261275   8.630810   9.816170   9.848905  10.724343
    22  H    7.228698   8.420021   9.698346   9.968421  10.535252
    23  C    7.607527   8.836539  10.134219  10.319924  10.972033
    24  H    7.481748   8.607558   9.982295  10.191190  10.751987
    25  O    6.820344   8.000743   9.272670   9.206603  10.040509
    26  C    5.844047   7.238562   8.394779   8.374521   9.306522
    27  H    8.892969  10.318484  11.394135  11.419812  12.360388
    28  N    4.848190   6.256934   7.375530   7.456451   8.315662
    29  C    5.646825   6.882209   8.152169   8.138798   8.959042
    30  O    4.730848   5.843868   7.175555   7.219677   7.920339
    31  H    6.891530   7.943201   9.245521   9.181189   9.936822
    32  H    8.682167   9.908574  11.204415  11.395420  12.043108
    33  O    5.471303   6.979291   7.587109   7.436997   8.659306
    34  O    3.808836   4.664543   6.068261   6.522524   6.767076
    35  Cl   3.540231   5.007599   5.726338   5.372169   6.709492
    36  H    4.024500   4.781463   6.103518   6.663721   6.792578
    37  H    6.356069   7.868228   8.419149   8.204019   9.497787
    38  H    4.923145   6.447021   7.016734   6.769155   8.087838
    39  H    4.667478   5.447781   6.898776   7.356218   7.540388
    40  H    2.090661   1.088122   2.115365   2.471683   2.412402
    41  H    1.086121   2.153364   2.646678   2.403967   3.635797
    42  O    2.370936   2.917992   3.025521   3.404767   3.987873
    43  H    3.208626   3.832336   3.934556   4.315376   4.853480
    44  H    5.982566   7.442738   8.471501   8.315006   9.421059
    45  H    5.048085   6.524336   7.484655   7.506019   8.484649
    46  H    5.216054   6.516513   7.699077   7.911102   8.598838
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784556   0.000000
     8  H    3.798855   1.086749   0.000000
     9  H    2.607750   1.086407   1.759202   0.000000
    10  H    3.105743   1.084799   1.746807   1.752414   0.000000
    11  C    3.118371   3.030169   3.240603   2.807526   4.073400
    12  O    4.298464   3.810297   3.716198   3.547028   4.891903
    13  N    4.315136   3.172660   2.883581   3.709537   4.070533
    14  H    4.712606   3.735753   3.500653   4.432639   4.477489
    15  H    4.572201   2.776616   2.190010   3.411687   3.607349
    16  Cu   5.743372   4.774763   4.336993   4.997219   5.785708
    17  H   10.705981   9.634530   8.977000   9.833051  10.599044
    18  H   10.358131   9.840995   9.388984   9.821739  10.894923
    19  H    9.823964   9.100725   8.595912   8.957805  10.158100
    20  C   10.355590   9.582650   9.040688   9.548783  10.625258
    21  C    9.966387   8.897934   8.253681   9.011778   9.890446
    22  H    9.748933   8.308566   7.548155   8.298463   9.263126
    23  C   10.273506   8.850130   8.077830   8.945118   9.793600
    24  H   10.219139   8.586442   7.740937   8.794112   9.466745
    25  O    9.723027   8.442055   7.747879   8.889948   9.287010
    26  C    8.602368   7.646662   7.076000   7.828777   8.640233
    27  H   11.394884  10.547642   9.963471  10.498234  11.581591
    28  N    7.458735   6.564322   6.055420   6.608672   7.603570
    29  C    8.535834   7.296642   6.635717   7.676618   8.194077
    30  O    7.628886   6.231625   5.549793   6.700878   7.082776
    31  H    9.788384   8.383619   7.661458   8.935083   9.150453
    32  H   11.321365   9.883463   9.093687   9.950497  10.819402
    33  O    7.408308   7.587056   7.472558   7.387056   8.659115
    34  O    6.245718   4.398066   3.584140   4.559379   5.310468
    35  Cl   5.990980   6.020022   5.930961   6.263298   6.973302
    36  H    6.132068   4.295595   3.525777   4.245658   5.211419
    37  H    8.231907   8.521773   8.418898   8.319225   9.589832
    38  H    6.928412   7.213642   7.150411   7.113724   8.262815
    39  H    7.129395   5.110549   4.192735   5.335682   5.938182
    40  H    3.037161   2.129449   2.504960   3.045753   2.442072
    41  H    3.036273   3.468442   3.821390   3.783006   4.283202
    42  O    2.439963   3.287888   3.824330   2.751951   4.180007
    43  H    3.229718   4.001113   4.444335   3.296124   4.893098
    44  H    8.687056   8.042877   7.586072   8.235433   9.043463
    45  H    7.457652   6.911202   6.532721   6.840604   7.981228
    46  H    7.725123   6.591118   5.990462   6.561133   7.616238
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206584   0.000000
    13  N    2.413449   2.658711   0.000000
    14  H    3.252344   3.581183   1.008188   0.000000
    15  H    2.856813   3.018921   1.009975   1.618300   0.000000
    16  Cu   2.922252   2.301615   2.018569   2.554969   2.488916
    17  H    7.747099   6.798576   6.829782   6.959330   7.083625
    18  H    7.364407   6.374206   7.175016   7.456915   7.642742
    19  H    6.726951   5.598036   6.813900   7.308264   7.125369
    20  C    7.279068   6.204493   7.050063   7.411871   7.384275
    21  C    6.933915   5.916191   6.243425   6.514171   6.477279
    22  H    6.699293   5.571426   6.257494   6.775582   6.204567
    23  C    7.241500   6.169368   6.519529   6.891612   6.521099
    24  H    7.302594   6.316808   6.261302   6.552536   6.155426
    25  O    7.099710   6.414476   5.503874   5.361796   5.688720
    26  C    5.657705   4.758309   4.826074   5.044825   5.172846
    27  H    8.301924   7.198846   8.066105   8.427868   8.346165
    28  N    4.403345   3.396100   4.033456   4.511141   4.378030
    29  C    5.824861   5.108665   4.377037   4.386294   4.596245
    30  O    5.096880   4.530875   3.357565   3.339198   3.482040
    31  H    7.352942   6.778422   5.503844   5.236381   5.609003
    32  H    8.270602   7.170635   7.603402   7.970000   7.587699
    33  O    4.664702   3.890481   5.371145   5.828145   6.067545
    34  O    3.619531   2.895197   2.853858   3.599545   2.450176
    35  Cl   3.723330   3.539767   3.166544   3.143257   4.089603
    36  H    3.534220   2.744058   3.376077   4.246973   2.948154
    37  H    5.580636   4.837609   6.249529   6.640418   6.969829
    38  H    4.324744   3.732575   4.838140   5.180231   5.634435
    39  H    4.570335   3.830601   3.571446   4.172075   3.073644
    40  H    3.441796   4.345199   2.536737   2.495106   2.538623
    41  H    2.077372   2.952062   2.067528   2.231308   2.894823
    42  O    1.308905   2.208347   3.601376   4.348703   3.998612
    43  H    1.867766   2.289866   4.280127   5.096186   4.643641
    44  H    5.848224   5.055484   5.081914   5.181891   5.604811
    45  H    4.402093   3.383572   4.492627   5.000983   4.968204
    46  H    4.636001   3.520898   4.403301   5.004583   4.546283
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.002757   0.000000
    18  H    5.197998   2.476683   0.000000
    19  H    4.806641   3.046516   1.759562   0.000000
    20  C    5.037784   2.125118   1.086002   1.086505   0.000000
    21  C    4.319682   1.085264   2.170674   2.176313   1.524164
    22  H    4.476396   3.052348   3.796863   2.620251   2.789648
    23  C    4.720915   2.128114   3.471947   2.790907   2.520504
    24  H    4.665695   2.492580   4.322390   3.798711   3.477660
    25  O    4.184820   2.454615   4.431112   4.884008   4.233709
    26  C    2.930977   2.106371   2.737930   2.837777   2.520773
    27  H    6.059517   2.446364   1.756299   1.750251   1.085068
    28  N    2.018387   3.412882   3.342653   2.808483   3.050764
    29  C    2.902825   2.698925   4.123105   4.273201   3.880758
    30  O    2.281306   3.878765   5.126580   5.067198   4.862918
    31  H    4.499982   3.370853   5.386337   5.802137   5.183666
    32  H    5.797126   2.444549   3.746430   3.120598   2.753193
    33  O    3.781822   5.150001   3.499323   3.432567   3.895877
    34  O    2.195255   5.619959   6.230446   5.323378   5.694422
    35  Cl   2.379694   5.488274   5.141673   5.432881   5.473575
    36  H    2.801214   6.181315   6.562606   5.447940   5.977607
    37  H    4.638301   5.242445   3.257216   3.498208   3.858652
    38  H    3.426084   5.297430   3.925308   4.092856   4.392821
    39  H    2.839501   5.336792   6.277461   5.359535   5.632591
    40  H    4.537840   9.328604   9.661942   9.293412   9.573998
    41  H    3.291933   8.052495   7.865892   7.663140   7.971257
    42  O    4.195792   8.895509   8.275864   7.599835   8.239354
    43  H    4.503633   8.908004   8.093557   7.300967   8.035869
    44  H    3.275542   2.399895   2.476281   3.147231   2.710210
    45  H    2.539956   3.793578   2.993245   2.492021   2.908711
    46  H    2.510664   3.616994   3.686028   2.682181   3.111843
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182510   0.000000
    23  C    1.525529   1.087382   0.000000
    24  H    2.181255   1.760441   1.086282   0.000000
    25  O    2.825412   4.124252   3.354116   2.878056   0.000000
    26  C    1.538494   2.880675   2.553018   2.798434   2.365363
    27  H    2.149940   3.110497   2.752227   3.750547   4.823774
    28  N    2.535708   2.885943   3.106529   3.434499   3.602768
    29  C    2.549672   3.550860   3.086082   2.753612   1.309318
    30  O    3.594769   4.105148   3.876977   3.403468   2.210729
    31  H    3.747607   4.817840   4.087168   3.418815   0.960065
    32  H    2.149148   1.744481   1.084847   1.751117   4.062927
    33  O    4.424477   5.183681   5.440455   6.082817   5.864863
    34  O    4.829452   3.979585   4.504284   4.245853   4.865480
    35  Cl   5.065027   6.044154   6.043849   6.146875   4.748859
    36  H    5.294073   4.156828   4.868508   4.737333   5.696052
    37  H    4.626780   5.608057   5.769740   6.495498   6.212621
    38  H    4.674288   5.600016   5.764220   6.272163   5.639370
    39  H    4.615781   3.592506   4.051519   3.629590   4.541719
    40  H    8.774636   8.679448   8.987187   8.646271   7.789789
    41  H    7.459843   7.717070   8.005960   7.930820   6.946321
    42  O    8.049699   7.766145   8.375076   8.507277   8.368739
    43  H    8.000536   7.614440   8.300260   8.538760   8.640691
    44  H    2.142977   3.857799   3.470728   3.776413   2.680566
    45  H    2.907671   3.412605   3.689463   4.221401   4.351627
    46  H    2.610867   2.156293   2.679178   3.050452   4.005062
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460830   0.000000
    28  N    1.470322   4.064912   0.000000
    29  C    1.513188   4.679238   2.422848   0.000000
    30  O    2.399320   5.715645   2.682178   1.206902   0.000000
    31  H    3.205054   5.756525   4.289970   1.869680   2.295794
    32  H    3.483080   2.539296   4.108123   4.036726   4.895747
    33  O    3.663240   4.866172   2.926771   4.880405   5.193505
    34  O    3.921364   6.526573   2.984146   3.698427   2.955304
    35  Cl   3.591110   6.545791   3.201054   3.772234   3.544822
    36  H    4.517633   6.771579   3.396738   4.515509   3.870338
    37  H    4.071136   4.728135   3.604466   5.371703   5.835946
    38  H    3.650870   5.418047   3.006092   4.653752   4.859040
    39  H    3.915731   6.362448   3.256203   3.528255   2.865854
    40  H    7.349809  10.595989   6.546751   6.782408   5.677795
    41  H    5.980118   9.045679   5.100494   5.832771   5.015329
    42  O    6.819579   9.248518   5.517163   7.091896   6.398396
    43  H    6.890572   9.004749   5.511680   7.344222   6.762902
    44  H    1.087301   3.680240   2.066132   2.070866   2.935160
    45  H    2.043332   3.961546   1.015989   3.257676   3.588146
    46  H    2.052358   3.986519   1.008882   2.884960   3.083477
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.780315   0.000000
    33  O    6.619379   6.182517   0.000000
    34  O    5.055869   5.512561   5.330737   0.000000
    35  Cl   5.107378   7.032155   3.222118   4.573106   0.000000
    36  H    5.946932   5.811125   5.455761   0.954522   5.118053
    37  H    7.017642   6.395742   0.952592   6.205560   3.827694
    38  H    6.311491   6.587477   0.959679   5.265983   2.371139
    39  H    4.679664   5.007210   5.898926   0.954320   5.180185
    40  H    7.609114  10.065121   7.499746   4.912492   5.141680
    41  H    7.034908   9.076787   5.294299   4.623939   3.081391
    42  O    8.643400   9.372798   5.256594   4.799360   4.665832
    43  H    9.003083   9.246046   5.005779   5.002417   5.031649
    44  H    3.509671   4.273378   3.293189   4.721077   3.141520
    45  H    5.101897   4.571208   1.953370   3.731984   3.128962
    46  H    4.667840   3.658596   3.528989   2.648444   4.122781
                   36         37         38         39         40
    36  H    0.000000
    37  H    6.346636   0.000000
    38  H    5.506195   1.530330   0.000000
    39  H    1.539065   6.717232   5.879427   0.000000
    40  H    5.200123   8.367252   6.893332   5.580381   0.000000
    41  H    4.915760   6.100016   4.609138   5.463980   2.503929
    42  O    4.555577   6.109446   4.965800   5.750532   3.940867
    43  H    4.623555   5.827636   4.877370   5.940460   4.862807
    44  H    5.323042   3.544422   3.138580   4.839677   7.538611
    45  H    3.981576   2.631536   2.211584   4.128877   6.922511
    46  H    2.886354   4.204322   3.789342   2.789555   6.860695
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.677280   0.000000
    43  H    3.512622   0.960326   0.000000
    44  H    5.920340   6.944608   7.036088   0.000000
    45  H    5.175351   5.359830   5.236064   2.222255   0.000000
    46  H    5.640430   5.717960   5.625581   2.889169   1.630650
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.67D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.946534   -0.084753    0.420093
      2          6           0       -4.294454   -0.825080    0.290134
      3          6           0       -5.491052    0.043448    0.662910
      4          1           0       -5.354508    0.503777    1.637234
      5          1           0       -6.382916   -0.573579    0.708620
      6          1           0       -5.662192    0.828240   -0.063838
      7          6           0       -4.480110   -1.481606   -1.074307
      8          1           0       -3.649379   -2.127717   -1.345323
      9          1           0       -4.598533   -0.737825   -1.857279
     10          1           0       -5.373678   -2.096652   -1.067535
     11          6           0       -2.610410    0.873904   -0.703200
     12          8           0       -1.526060    0.919975   -1.230368
     13          7           0       -1.811169   -1.010697    0.575169
     14          1           0       -1.798252   -1.353484    1.523206
     15          1           0       -1.932672   -1.816363   -0.021647
     16         29           0       -0.018590   -0.228441    0.075813
     17          1           0        4.976996   -0.297366    0.334553
     18          1           0        4.614061    2.127211   -0.017109
     19          1           0        3.986325    1.809883   -1.629967
     20          6           0        4.645549    1.433919   -0.852427
     21          6           0        4.265232    0.022880   -0.419524
     22          1           0        3.681702   -0.675013   -2.403407
     23          6           0        4.339735   -0.958198   -1.585361
     24          1           0        4.089749   -1.971701   -1.284814
     25          8           0        3.537620   -1.879877    1.538293
     26          6           0        2.894944    0.017078    0.279933
     27          1           0        5.654173    1.436837   -1.252478
     28          7           0        1.770694    0.455729   -0.560003
     29          6           0        2.543085   -1.318658    0.897787
     30          8           0        1.439894   -1.805223    0.844540
     31          1           0        3.244877   -2.697560    1.947464
     32          1           0        5.348315   -0.975324   -1.984567
     33          8           0        1.319580    3.305709   -0.070002
     34          8           0       -0.121456   -1.575955   -1.654149
     35         17           0       -0.039754    1.213458    1.968806
     36          1           0       -0.433383   -1.255082   -2.497270
     37          1           0        1.940198    3.973972    0.205118
     38          1           0        0.863687    3.018025    0.723964
     39          1           0        0.513178   -2.267219   -1.827702
     40          1           0       -4.231451   -1.614466    1.036397
     41          1           0       -2.972593    0.532180    1.313610
     42          8           0       -3.588259    1.682615   -1.024184
     43          1           0       -3.298540    2.287597   -1.711415
     44          1           0        2.942312    0.700720    1.124096
     45          1           0        1.749379    1.471182   -0.585208
     46          1           0        1.894927    0.134958   -1.508430
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4837154      0.1534955      0.1436494
 Leave Link  202 at Tue Jun 15 13:08:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2616.0187774189 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3150
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.79D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     229
 GePol: Fraction of low-weight points (<1% of avg)   =       7.27%
 GePol: Cavity surface area                          =    413.041 Ang**2
 GePol: Cavity volume                                =    455.420 Ang**3
 Leave Link  301 at Tue Jun 15 13:08:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.46D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   666   666   666   666   666 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Tue Jun 15 13:08:50 2021, MaxMem=  4294967296 cpu:        17.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun 15 13:08:50 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22779.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000044   -0.000007    0.000029 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Leave Link  401 at Tue Jun 15 13:08:52 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29767500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for    785.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.52D-15 for   2285   1563.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   3138.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.81D-10 for   2494   2473.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.33D-14 for    785.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.70D-15 for   2451    980.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    380.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.45D-16 for   2725    195.
 E= -3057.96974350907    
 DIIS: error= 5.66D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96974350907     IErMin= 1 ErrMin= 5.66D-05
 ErrMax= 5.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-06 BMatP= 7.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.460 Goal=   None    Shift=    0.000
 RMSDP=2.73D-05 MaxDP=4.11D-03              OVMax= 3.63D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.65D-05    CP:  1.00D+00
 E= -3057.96974576204     Delta-E=       -0.000002252966 Rises=F Damp=F
 DIIS: error= 8.72D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96974576204     IErMin= 2 ErrMin= 8.72D-06
 ErrMax= 8.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 7.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D+00 0.111D+01
 Coeff:     -0.108D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.51D-06 MaxDP=6.84D-04 DE=-2.25D-06 OVMax= 8.26D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.36D-06    CP:  1.00D+00  1.08D+00
 E= -3057.96974583037     Delta-E=       -0.000000068337 Rises=F Damp=F
 DIIS: error= 2.91D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96974583037     IErMin= 3 ErrMin= 2.91D-06
 ErrMax= 2.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 1.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.499D-01 0.407D+00 0.642D+00
 Coeff:     -0.499D-01 0.407D+00 0.642D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.81D-07 MaxDP=2.66D-04 DE=-6.83D-08 OVMax= 1.80D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.90D-07    CP:  1.00D+00  1.08D+00  8.22D-01
 E= -3057.96974583917     Delta-E=       -0.000000008794 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96974583917     IErMin= 4 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-09 BMatP= 4.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-02-0.612D-01 0.239D+00 0.820D+00
 Coeff:      0.239D-02-0.612D-01 0.239D+00 0.820D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.39D-07 MaxDP=7.52D-05 DE=-8.79D-09 OVMax= 1.10D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.21D-07    CP:  1.00D+00  1.08D+00  8.98D-01  8.97D-01
 E= -3057.96974584082     Delta-E=       -0.000000001651 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96974584082     IErMin= 5 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 6.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-02-0.449D-01 0.619D-01 0.314D+00 0.666D+00
 Coeff:      0.324D-02-0.449D-01 0.619D-01 0.314D+00 0.666D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.81D-08 MaxDP=9.86D-06 DE=-1.65D-09 OVMax= 7.20D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.39D-08    CP:  1.00D+00  1.08D+00  9.16D-01  9.24D-01  8.91D-01
 E= -3057.96974584127     Delta-E=       -0.000000000452 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96974584127     IErMin= 6 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 6.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-02-0.901D-02-0.219D-01-0.286D-01 0.283D+00 0.776D+00
 Coeff:      0.105D-02-0.901D-02-0.219D-01-0.286D-01 0.283D+00 0.776D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.65D-08 MaxDP=1.88D-05 DE=-4.52D-10 OVMax= 8.70D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.91D-08    CP:  1.00D+00  1.08D+00  9.15D-01  9.37D-01  9.01D-01
                    CP:  1.34D+00
 E= -3057.96974584162     Delta-E=       -0.000000000353 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96974584162     IErMin= 7 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 2.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.171D-01-0.274D-01-0.128D+00-0.224D+00 0.106D+00
 Coeff-Com:  0.126D+01
 Coeff:     -0.114D-02 0.171D-01-0.274D-01-0.128D+00-0.224D+00 0.106D+00
 Coeff:      0.126D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.67D-08 MaxDP=1.32D-05 DE=-3.53D-10 OVMax= 1.41D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.21D-08    CP:  1.00D+00  1.08D+00  9.11D-01  9.42D-01  9.97D-01
                    CP:  1.75D+00  1.52D+00
 E= -3057.96974584184     Delta-E=       -0.000000000215 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96974584184     IErMin= 8 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-02 0.169D-01 0.708D-02-0.333D-01-0.341D+00-0.636D+00
 Coeff-Com:  0.477D+00 0.151D+01
 Coeff:     -0.153D-02 0.169D-01 0.708D-02-0.333D-01-0.341D+00-0.636D+00
 Coeff:      0.477D+00 0.151D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.79D-08 MaxDP=2.05D-05 DE=-2.15D-10 OVMax= 2.35D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.92D-08    CP:  1.00D+00  1.08D+00  9.01D-01  9.49D-01  1.06D+00
                    CP:  2.22D+00  2.48D+00  2.61D+00
 E= -3057.96974584251     Delta-E=       -0.000000000674 Rises=F Damp=F
 DIIS: error= 7.17D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96974584251     IErMin= 9 ErrMin= 7.17D-07
 ErrMax= 7.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-03-0.664D-02 0.333D-01 0.114D+00 0.146D-01-0.585D+00
 Coeff-Com: -0.108D+01 0.110D+01 0.140D+01
 Coeff:      0.132D-03-0.664D-02 0.333D-01 0.114D+00 0.146D-01-0.585D+00
 Coeff:     -0.108D+01 0.110D+01 0.140D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=3.12D-05 DE=-6.74D-10 OVMax= 3.39D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.47D-08    CP:  1.00D+00  1.08D+00  8.88D-01  9.48D-01  1.12D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  2.25D+00
 E= -3057.96974584270     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96974584270     IErMin=10 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 7.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.796D-03-0.124D-01 0.173D-01 0.851D-01 0.165D+00-0.741D-01
 Coeff-Com: -0.927D+00-0.316D-01 0.970D+00 0.807D+00
 Coeff:      0.796D-03-0.124D-01 0.173D-01 0.851D-01 0.165D+00-0.741D-01
 Coeff:     -0.927D+00-0.316D-01 0.970D+00 0.807D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.86D-08 MaxDP=1.35D-05 DE=-1.87D-10 OVMax= 1.83D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.00D+00  1.08D+00  8.82D-01  9.48D-01  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
 E= -3057.96974584300     Delta-E=       -0.000000000306 Rises=F Damp=F
 DIIS: error= 4.65D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96974584300     IErMin=11 ErrMin= 4.65D-08
 ErrMax= 4.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 3.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-03-0.369D-02 0.126D-02 0.136D-01 0.565D-01 0.634D-01
 Coeff-Com: -0.165D+00-0.173D+00 0.107D+00 0.307D+00 0.794D+00
 Coeff:      0.283D-03-0.369D-02 0.126D-02 0.136D-01 0.565D-01 0.634D-01
 Coeff:     -0.165D+00-0.173D+00 0.107D+00 0.307D+00 0.794D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=4.15D-06 DE=-3.06D-10 OVMax= 3.30D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.15D-09    CP:  1.00D+00  1.08D+00  8.80D-01  9.52D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.08D+00
 E= -3057.96974584294     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 2.85D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -3057.96974584300     IErMin=12 ErrMin= 2.85D-08
 ErrMax= 2.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-13 BMatP= 3.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-04 0.972D-03-0.232D-02-0.966D-02-0.116D-01 0.313D-01
 Coeff-Com:  0.110D+00-0.426D-01-0.144D+00-0.438D-01 0.235D+00 0.877D+00
 Coeff:     -0.456D-04 0.972D-03-0.232D-02-0.966D-02-0.116D-01 0.313D-01
 Coeff:      0.110D+00-0.426D-01-0.144D+00-0.438D-01 0.235D+00 0.877D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.03D-09 MaxDP=1.07D-06 DE= 6.73D-11 OVMax= 5.96D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.74D-09    CP:  1.00D+00  1.08D+00  8.79D-01  9.53D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.08D+00  1.25D+00
 E= -3057.96974584298     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -3057.96974584300     IErMin=13 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 4.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-04 0.671D-03-0.587D-03-0.354D-02-0.971D-02-0.212D-02
 Coeff-Com:  0.451D-01 0.146D-01-0.464D-01-0.503D-01-0.522D-01 0.210D+00
 Coeff-Com:  0.895D+00
 Coeff:     -0.444D-04 0.671D-03-0.587D-03-0.354D-02-0.971D-02-0.212D-02
 Coeff:      0.451D-01 0.146D-01-0.464D-01-0.503D-01-0.522D-01 0.210D+00
 Coeff:      0.895D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.04D-09 MaxDP=3.47D-07 DE=-3.91D-11 OVMax= 2.77D-07

 Error on total polarization charges =  0.01588
 SCF Done:  E(UBHandHLYP) =  -3057.96974584     A.U. after   13 cycles
            NFock= 13  Conv=0.20D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053164208438D+03 PE=-1.246842524146D+04 EE= 3.741272509756D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Tue Jun 15 13:17:42 2021, MaxMem=  4294967296 cpu:      8400.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11550954D+03


 **** Warning!!: The largest beta MO coefficient is  0.11513838D+03

 Leave Link  801 at Tue Jun 15 13:17:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Tue Jun 15 13:17:44 2021, MaxMem=  4294967296 cpu:        28.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun 15 13:17:44 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun 15 13:39:06 2021, MaxMem=  4294967296 cpu:     20446.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.03D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.57D+01 4.93D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.15D-01 6.96D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.37D-03 4.24D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.15D-05 4.18D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.32D-07 2.56D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 1.78D-09 2.38D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.56D-11 2.40D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.95D-13 2.23D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 1.15D-14 3.92D-09.
      3 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 2.24D-15 2.20D-09.
      3 vectors produced by pass 11 Test12= 1.10D-13 1.00D-09 XBig12= 3.19D-15 2.68D-09.
      2 vectors produced by pass 12 Test12= 1.10D-13 1.00D-09 XBig12= 5.75D-15 3.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   999 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun 15 16:02:08 2021, MaxMem=  4294967296 cpu:    136981.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Tue Jun 15 16:02:35 2021, MaxMem=  4294967296 cpu:       414.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun 15 16:02:35 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun 15 16:16:12 2021, MaxMem=  4294967296 cpu:     13041.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.38758287D-01-2.46010448D+00-2.47548188D+00
 Polarizability= 2.61190293D+02 2.09408542D+00 2.27825477D+02
                -4.93105579D+00-1.57585832D+00 2.20533275D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000072    0.000001909    0.000000806
      2        6           0.000000191    0.000002301    0.000002168
      3        6          -0.000000187    0.000003229    0.000001217
      4        1          -0.000000608    0.000004705    0.000000585
      5        1          -0.000000035    0.000003589    0.000002337
      6        1          -0.000000355    0.000002278    0.000000049
      7        6           0.000000514    0.000000258    0.000003093
      8        1           0.000000894   -0.000000335    0.000003813
      9        1           0.000000587   -0.000000849    0.000001994
     10        1           0.000000914    0.000000531    0.000004256
     11        6           0.000000063    0.000000077   -0.000000947
     12        8          -0.000000134   -0.000000770   -0.000001500
     13        7           0.000000305    0.000001958    0.000001832
     14        1          -0.000000025    0.000003163    0.000002430
     15        1           0.000000443    0.000000972    0.000003201
     16       29          -0.000000045    0.000000463    0.000000052
     17        1          -0.000000055   -0.000000841   -0.000000827
     18        1          -0.000000838   -0.000001028   -0.000004274
     19        1          -0.000000404   -0.000003272   -0.000003750
     20        6          -0.000000380   -0.000002391   -0.000003339
     21        6          -0.000000006   -0.000001698   -0.000001123
     22        1           0.000000544   -0.000004436   -0.000000148
     23        6           0.000000360   -0.000003406    0.000000289
     24        1           0.000000868   -0.000002950    0.000001804
     25        8           0.000000195    0.000001414    0.000002034
     26        6          -0.000000168   -0.000000119   -0.000000783
     27        1          -0.000000318   -0.000003312   -0.000003647
     28        7          -0.000001181   -0.000001010   -0.000000221
     29        6           0.000000637    0.000000461    0.000001270
     30        8           0.000000163    0.000000903    0.000002471
     31        1           0.000000424    0.000002001    0.000003248
     32        1           0.000000690   -0.000004433   -0.000000030
     33        8          -0.000000818    0.000001161   -0.000007766
     34        8           0.000001025   -0.000002009    0.000002526
     35       17          -0.000000704    0.000003062   -0.000001552
     36        1           0.000000972   -0.000003129    0.000001808
     37        1          -0.000001210   -0.000000956   -0.000005234
     38        1          -0.000002621    0.000000997   -0.000003731
     39        1           0.000001106   -0.000002521    0.000002797
     40        1           0.000000236    0.000003189    0.000003372
     41        1          -0.000000554    0.000003382   -0.000000026
     42        8          -0.000000435    0.000000329   -0.000001659
     43        1          -0.000000517   -0.000000762   -0.000002701
     44        1          -0.000000491    0.000001194   -0.000001850
     45        1           0.000000633   -0.000000375   -0.000003619
     46        1           0.000000396   -0.000002923   -0.000000730
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007766 RMS     0.000002068
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun 15 16:16:12 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000001689 RMS     0.000000284
 Search for a local minimum.
 Step number   8 out of a maximum of  257
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28359D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.86D-08 DEPred=-2.42D-08 R= 2.01D+00
 Trust test= 2.01D+00 RLast= 8.90D-03 DXMaxT set to 8.49D-01
 ITU=  0  0  1  1  1  1  0  0
     Eigenvalues ---    0.00023   0.00106   0.00178   0.00217   0.00220
     Eigenvalues ---    0.00230   0.00259   0.00295   0.00305   0.00316
     Eigenvalues ---    0.00339   0.00390   0.00571   0.00738   0.00834
     Eigenvalues ---    0.00935   0.01158   0.01203   0.01378   0.01799
     Eigenvalues ---    0.01928   0.01968   0.02041   0.02481   0.02816
     Eigenvalues ---    0.02972   0.03045   0.03288   0.03379   0.03563
     Eigenvalues ---    0.03784   0.03890   0.04004   0.04155   0.04329
     Eigenvalues ---    0.04471   0.04586   0.04646   0.04695   0.04706
     Eigenvalues ---    0.04769   0.04826   0.04857   0.04876   0.04910
     Eigenvalues ---    0.04923   0.04962   0.05008   0.05042   0.05247
     Eigenvalues ---    0.05888   0.05912   0.06052   0.06170   0.06309
     Eigenvalues ---    0.06599   0.08858   0.09195   0.09580   0.10048
     Eigenvalues ---    0.10237   0.10677   0.12590   0.12650   0.12693
     Eigenvalues ---    0.12989   0.13012   0.13463   0.13620   0.14222
     Eigenvalues ---    0.14246   0.15262   0.15317   0.15531   0.15642
     Eigenvalues ---    0.15847   0.16026   0.16259   0.17259   0.18692
     Eigenvalues ---    0.19230   0.19393   0.20017   0.20367   0.20487
     Eigenvalues ---    0.24627   0.25444   0.25536   0.26226   0.27218
     Eigenvalues ---    0.27500   0.28300   0.30453   0.30630   0.31394
     Eigenvalues ---    0.31628   0.33896   0.34335   0.34827   0.34868
     Eigenvalues ---    0.35003   0.35046   0.35163   0.35180   0.35261
     Eigenvalues ---    0.35310   0.35527   0.35541   0.35659   0.35794
     Eigenvalues ---    0.36074   0.36129   0.36206   0.36281   0.36642
     Eigenvalues ---    0.38133   0.46186   0.46889   0.47331   0.47563
     Eigenvalues ---    0.48030   0.48348   0.53801   0.55043   0.55106
     Eigenvalues ---    0.57100   0.57400   0.57872   0.65915   0.66866
     Eigenvalues ---    0.88707   0.88863
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-8.17795739D-11.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.71D-05 SmlDif=  1.00D-05
 RMS Error=  0.2727864710D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.84403    0.15553   -0.00242    0.00255    0.00031
 Iteration  1 RMS(Cart)=  0.00012883 RMS(Int)=  0.00000009
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000008
 ITry= 1 IFail=0 DXMaxC= 9.61D-04 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91647   0.00000   0.00000   0.00000   0.00000   2.91647
    R2        2.86204   0.00000   0.00000   0.00000   0.00000   2.86204
    R3        2.78404   0.00000   0.00000   0.00000   0.00000   2.78405
    R4        2.05247   0.00000   0.00000   0.00000   0.00000   2.05247
    R5        2.88154   0.00000   0.00000   0.00000   0.00000   2.88154
    R6        2.88280   0.00000   0.00000   0.00000   0.00000   2.88280
    R7        2.05625   0.00000   0.00000   0.00000   0.00000   2.05625
    R8        2.05264   0.00000   0.00000   0.00000   0.00000   2.05264
    R9        2.05123   0.00000   0.00000   0.00000   0.00000   2.05123
   R10        2.04698   0.00000   0.00000   0.00000   0.00000   2.04698
   R11        2.05366   0.00000   0.00000   0.00000   0.00000   2.05366
   R12        2.05301   0.00000   0.00000   0.00000   0.00000   2.05301
   R13        2.04997   0.00000   0.00000   0.00000   0.00000   2.04997
   R14        2.28011   0.00000   0.00000   0.00000   0.00000   2.28011
   R15        2.47347   0.00000   0.00000   0.00000   0.00000   2.47347
   R16        1.90520   0.00000   0.00000   0.00000   0.00000   1.90520
   R17        1.90858   0.00000   0.00000   0.00000   0.00000   1.90858
   R18        3.81454   0.00000   0.00000  -0.00001   0.00000   3.81454
   R19        3.81420   0.00000   0.00000  -0.00001   0.00000   3.81419
   R20        4.14843   0.00000   0.00004   0.00003   0.00007   4.14850
   R21        4.49697   0.00000   0.00000   0.00002   0.00001   4.49698
   R22        2.05085   0.00000   0.00000   0.00000   0.00000   2.05085
   R23        2.05225   0.00000   0.00000   0.00000   0.00000   2.05225
   R24        2.05320   0.00000   0.00000   0.00000   0.00000   2.05320
   R25        2.88025   0.00000   0.00000   0.00000   0.00000   2.88025
   R26        2.05048   0.00000   0.00000   0.00000   0.00000   2.05048
   R27        2.88283   0.00000   0.00000   0.00000   0.00000   2.88283
   R28        2.90733   0.00000   0.00000   0.00000   0.00000   2.90733
   R29        2.05485   0.00000   0.00000   0.00000   0.00000   2.05485
   R30        2.05278   0.00000   0.00000   0.00000   0.00000   2.05278
   R31        2.05006   0.00000   0.00000   0.00000   0.00000   2.05006
   R32        2.47425   0.00000   0.00000   0.00000   0.00000   2.47425
   R33        1.81426   0.00000   0.00000   0.00000   0.00000   1.81426
   R34        2.77851   0.00000   0.00000   0.00000   0.00000   2.77851
   R35        2.85951   0.00000   0.00000   0.00000   0.00000   2.85951
   R36        2.05470   0.00000   0.00000   0.00000   0.00000   2.05470
   R37        1.91994   0.00000   0.00000   0.00000   0.00000   1.91994
   R38        1.90651   0.00000   0.00000   0.00000   0.00000   1.90651
   R39        2.28071   0.00000   0.00000   0.00000   0.00000   2.28072
   R40        1.80014   0.00000   0.00000   0.00000   0.00000   1.80014
   R41        1.81353   0.00000   0.00000   0.00000   0.00000   1.81353
   R42        3.69133   0.00000  -0.00006  -0.00001  -0.00007   3.69126
   R43        1.80378   0.00000   0.00000   0.00000   0.00000   1.80378
   R44        1.80340   0.00000   0.00000   0.00000   0.00000   1.80340
   R45        1.81475   0.00000   0.00000   0.00000   0.00000   1.81475
    A1        2.02085   0.00000   0.00001   0.00000   0.00001   2.02086
    A2        1.96108   0.00000   0.00000   0.00000   0.00000   1.96108
    A3        1.89736   0.00000   0.00000   0.00000   0.00000   1.89736
    A4        1.88059   0.00000   0.00000   0.00000   0.00000   1.88059
    A5        1.82962   0.00000  -0.00001   0.00000  -0.00001   1.82961
    A6        1.86387   0.00000   0.00000   0.00000   0.00000   1.86387
    A7        1.97313   0.00000   0.00000   0.00000   0.00000   1.97312
    A8        1.96931   0.00000   0.00000   0.00000   0.00000   1.96932
    A9        1.81283   0.00000   0.00000   0.00000   0.00000   1.81283
   A10        1.94796   0.00000   0.00000   0.00000   0.00000   1.94796
   A11        1.86605   0.00000   0.00000   0.00000   0.00000   1.86605
   A12        1.88415   0.00000   0.00000   0.00000   0.00000   1.88415
   A13        1.94124   0.00000   0.00000   0.00000   0.00000   1.94124
   A14        1.90846   0.00000   0.00000   0.00000   0.00000   1.90846
   A15        1.95264   0.00000   0.00000   0.00000   0.00000   1.95264
   A16        1.88222   0.00000   0.00000   0.00000   0.00000   1.88222
   A17        1.89086   0.00000   0.00000   0.00000   0.00000   1.89086
   A18        1.88628   0.00000   0.00000   0.00000   0.00000   1.88628
   A19        1.96697   0.00000   0.00000   0.00000   0.00000   1.96697
   A20        1.94253   0.00000   0.00000   0.00000   0.00000   1.94253
   A21        1.91630   0.00000   0.00000   0.00000   0.00000   1.91629
   A22        1.88665   0.00000   0.00000   0.00000   0.00000   1.88665
   A23        1.86935   0.00000   0.00000   0.00000   0.00000   1.86935
   A24        1.87850   0.00000   0.00000   0.00000   0.00000   1.87850
   A25        2.15037   0.00000   0.00000   0.00000   0.00000   2.15036
   A26        1.99015   0.00000   0.00000   0.00000   0.00000   1.99015
   A27        2.14201   0.00000   0.00000   0.00000   0.00000   2.14201
   A28        1.89922   0.00000   0.00000   0.00000   0.00000   1.89922
   A29        1.92458   0.00000   0.00000   0.00000   0.00000   1.92458
   A30        1.99849   0.00000  -0.00001   0.00000  -0.00001   1.99847
   A31        1.86083   0.00000   0.00000   0.00000   0.00000   1.86083
   A32        1.93158   0.00000   0.00000   0.00000   0.00000   1.93158
   A33        1.84397   0.00000   0.00001   0.00000   0.00001   1.84398
   A34        1.48615   0.00000   0.00000   0.00000   0.00000   1.48615
   A35        1.60093   0.00000   0.00000   0.00000   0.00001   1.60093
   A36        1.57216   0.00000  -0.00001   0.00000  -0.00001   1.57215
   A37        1.62390   0.00000   0.00000   0.00000   0.00001   1.62391
   A38        1.88804   0.00000   0.00000   0.00000   0.00000   1.88804
   A39        1.94476   0.00000   0.00000   0.00000   0.00000   1.94476
   A40        1.88475   0.00000   0.00000   0.00000   0.00000   1.88475
   A41        1.95219   0.00000   0.00000   0.00000   0.00000   1.95219
   A42        1.87467   0.00000   0.00000   0.00000   0.00000   1.87467
   A43        1.91681   0.00000   0.00000   0.00000   0.00000   1.91681
   A44        1.88272   0.00000   0.00000   0.00000   0.00000   1.88272
   A45        1.88515   0.00000   0.00000   0.00000   0.00000   1.88515
   A46        1.84121   0.00000   0.00000   0.00000   0.00000   1.84121
   A47        1.94564   0.00000   0.00000   0.00000   0.00000   1.94565
   A48        1.93357   0.00000   0.00000   0.00000   0.00000   1.93356
   A49        1.96981   0.00000   0.00000   0.00000   0.00000   1.96981
   A50        1.95831   0.00000   0.00000   0.00000   0.00000   1.95831
   A51        1.95772   0.00000   0.00000   0.00000   0.00000   1.95772
   A52        1.91429   0.00000   0.00000   0.00000   0.00000   1.91429
   A53        1.88795   0.00000   0.00000   0.00000   0.00000   1.88795
   A54        1.86490   0.00000   0.00000   0.00000   0.00000   1.86490
   A55        1.87657   0.00000   0.00000   0.00000   0.00000   1.87657
   A56        1.91978   0.00000   0.00000   0.00000   0.00000   1.91978
   A57        2.00445   0.00000  -0.00001   0.00000  -0.00001   2.00444
   A58        1.97803   0.00000  -0.00001   0.00000   0.00000   1.97802
   A59        1.88788   0.00000   0.00000   0.00000   0.00000   1.88788
   A60        1.89527   0.00000   0.00001   0.00000   0.00001   1.89527
   A61        1.86424   0.00000   0.00000   0.00000   0.00001   1.86424
   A62        1.82156   0.00000   0.00000   0.00000   0.00000   1.82156
   A63        1.97878   0.00000   0.00002   0.00000   0.00001   1.97879
   A64        1.90499   0.00000   0.00000   0.00000   0.00000   1.90499
   A65        1.87289   0.00000  -0.00001   0.00000  -0.00001   1.87289
   A66        1.90540   0.00000   0.00000   0.00000   0.00000   1.90540
   A67        1.92625   0.00000   0.00000   0.00000   0.00000   1.92625
   A68        1.87239   0.00000  -0.00001   0.00000  -0.00001   1.87238
   A69        1.98394   0.00000   0.00000   0.00000   0.00000   1.98394
   A70        2.14491   0.00000   0.00000   0.00000   0.00000   2.14491
   A71        2.15365   0.00000   0.00000   0.00000   0.00000   2.15365
   A72        1.85548   0.00000   0.00003   0.00000   0.00003   1.85550
   A73        2.20392   0.00000   0.00031  -0.00001   0.00030   2.20421
   A74        1.61201   0.00000   0.00009   0.00000   0.00009   1.61210
   A75        2.10023   0.00000   0.00003   0.00000   0.00002   2.10025
   A76        2.16130   0.00000  -0.00001   0.00001   0.00000   2.16131
   A77        1.87568   0.00000   0.00000   0.00000   0.00000   1.87568
   A78        1.91701   0.00000   0.00000   0.00000   0.00000   1.91701
   A79        2.78399   0.00000   0.00008   0.00000   0.00008   2.78406
   A80        3.22483   0.00000   0.00000   0.00001   0.00001   3.22484
   A81        3.19606   0.00000   0.00000   0.00000   0.00000   3.19606
   A82        3.14474   0.00000   0.00002  -0.00001   0.00001   3.14474
   A83        3.12547   0.00000   0.00000  -0.00001  -0.00001   3.12545
    D1       -1.35749   0.00000   0.00001   0.00000   0.00001  -1.35748
    D2        0.87372   0.00000   0.00001   0.00000   0.00001   0.87373
    D3        2.90954   0.00000   0.00001   0.00000   0.00001   2.90955
    D4        2.75464   0.00000   0.00000   0.00000   0.00000   2.75464
    D5       -1.29734   0.00000   0.00000   0.00000   0.00000  -1.29733
    D6        0.73848   0.00000   0.00000   0.00000   0.00001   0.73849
    D7        0.69551   0.00000   0.00000   0.00000   0.00001   0.69552
    D8        2.92672   0.00000   0.00000   0.00000   0.00001   2.92673
    D9       -1.32064   0.00000   0.00001   0.00000   0.00001  -1.32063
   D10       -2.34772   0.00000  -0.00006   0.00000  -0.00006  -2.34779
   D11        0.83189   0.00000  -0.00006   0.00000  -0.00006   0.83183
   D12       -0.13556   0.00000  -0.00005   0.00000  -0.00005  -0.13562
   D13        3.04405   0.00000  -0.00005   0.00000  -0.00005   3.04400
   D14        1.84515   0.00000  -0.00006   0.00000  -0.00006   1.84509
   D15       -1.25842   0.00000  -0.00006   0.00000  -0.00006  -1.25848
   D16       -1.34564   0.00000   0.00003   0.00000   0.00003  -1.34561
   D17        0.68961   0.00000   0.00003   0.00000   0.00003   0.68964
   D18        2.76610   0.00000   0.00004   0.00000   0.00003   2.76613
   D19        2.69088   0.00000   0.00002   0.00000   0.00002   2.69089
   D20       -1.55707   0.00000   0.00002   0.00000   0.00002  -1.55705
   D21        0.51942   0.00000   0.00003   0.00000   0.00002   0.51945
   D22        0.73320   0.00000   0.00003   0.00000   0.00003   0.73323
   D23        2.76845   0.00000   0.00003   0.00000   0.00003   2.76848
   D24       -1.43825   0.00000   0.00004   0.00000   0.00003  -1.43822
   D25       -0.90417   0.00000   0.00000   0.00000   0.00000  -0.90417
   D26       -2.98104   0.00000   0.00000   0.00000   0.00000  -2.98104
   D27        1.21309   0.00000   0.00000   0.00000   0.00000   1.21310
   D28        3.13670   0.00000   0.00000   0.00000   0.00000   3.13670
   D29        1.05983   0.00000   0.00000   0.00000   0.00000   1.05983
   D30       -1.02922   0.00000   0.00000   0.00000   0.00000  -1.02922
   D31        1.07998   0.00000   0.00000   0.00000   0.00000   1.07998
   D32       -0.99689   0.00000   0.00000   0.00000   0.00000  -0.99689
   D33       -3.08594   0.00000   0.00000   0.00000   0.00000  -3.08594
   D34        0.92578   0.00000   0.00001   0.00000   0.00001   0.92579
   D35       -1.19710   0.00000   0.00001   0.00000   0.00001  -1.19709
   D36        3.00800   0.00000   0.00001   0.00000   0.00001   3.00800
   D37       -3.11306   0.00000   0.00001   0.00000   0.00001  -3.11305
   D38        1.04724   0.00000   0.00001   0.00000   0.00001   1.04725
   D39       -1.03085   0.00000   0.00001   0.00000   0.00001  -1.03084
   D40       -1.06725   0.00000   0.00001   0.00000   0.00001  -1.06724
   D41        3.09306   0.00000   0.00001   0.00000   0.00001   3.09306
   D42        1.01497   0.00000   0.00001   0.00000   0.00001   1.01497
   D43        3.09707   0.00000   0.00000   0.00000   0.00000   3.09707
   D44       -0.00671   0.00000   0.00000   0.00000   0.00000  -0.00671
   D45       -1.91014   0.00000   0.00001   0.00000   0.00001  -1.91013
   D46        1.21544   0.00000   0.00001  -0.00001   0.00000   1.21544
   D47        2.21887   0.00000   0.00001   0.00000   0.00001   2.21888
   D48       -0.93873   0.00000   0.00002  -0.00002   0.00000  -0.93873
   D49        0.21117   0.00000   0.00001   0.00000   0.00001   0.21117
   D50       -2.94644   0.00000   0.00001  -0.00002  -0.00001  -2.94644
   D51        2.50234   0.00000   0.00012   0.00000   0.00012   2.50246
   D52        0.34514   0.00000   0.00011  -0.00001   0.00010   0.34524
   D53       -1.66898   0.00000   0.00012  -0.00001   0.00012  -1.66886
   D54        0.31690   0.00000   0.00013  -0.00001   0.00012   0.31702
   D55       -1.84030   0.00000   0.00012  -0.00001   0.00011  -1.84019
   D56        2.42877   0.00000   0.00013  -0.00001   0.00012   2.42889
   D57       -1.68041   0.00000   0.00012   0.00000   0.00011  -1.68030
   D58        2.44558   0.00000   0.00011  -0.00001   0.00010   2.44567
   D59        0.43146   0.00000   0.00012  -0.00001   0.00011   0.43157
   D60       -1.90644   0.00000   0.00011   0.00000   0.00010  -1.90633
   D61        2.24878   0.00000   0.00010  -0.00001   0.00010   2.24888
   D62        0.22511   0.00000   0.00011  -0.00001   0.00011   0.22521
   D63        1.25128   0.00000   0.00011   0.00001   0.00012   1.25140
   D64       -0.87668   0.00000   0.00010   0.00001   0.00011  -0.87657
   D65       -2.90036   0.00000   0.00011   0.00001   0.00012  -2.90024
   D66        1.68883   0.00000   0.00000   0.00000   0.00000   1.68884
   D67       -2.07783   0.00000   0.00004   0.00001   0.00004  -2.07779
   D68       -1.45095   0.00000   0.00002  -0.00001   0.00001  -1.45094
   D69        1.06557   0.00000   0.00005   0.00000   0.00005   1.06562
   D70       -1.05218   0.00000   0.00000   0.00000   0.00001  -1.05217
   D71       -3.11906   0.00000   0.00000   0.00000   0.00001  -3.11906
   D72        0.95493   0.00000   0.00000   0.00000   0.00001   0.95494
   D73        3.11520   0.00000   0.00000   0.00000   0.00001   3.11521
   D74        1.04832   0.00000   0.00000   0.00000   0.00001   1.04832
   D75       -1.16087   0.00000   0.00001   0.00000   0.00001  -1.16087
   D76        1.03545   0.00000   0.00000   0.00000   0.00001   1.03545
   D77       -1.03144   0.00000   0.00000   0.00000   0.00001  -1.03143
   D78        3.04255   0.00000   0.00000   0.00000   0.00001   3.04256
   D79       -3.09734   0.00000  -0.00001   0.00000   0.00000  -3.09735
   D80        1.05641   0.00000  -0.00001   0.00000   0.00000   1.05640
   D81       -1.02759   0.00000  -0.00001   0.00000   0.00000  -1.02759
   D82       -1.03192   0.00000   0.00000   0.00000   0.00000  -1.03192
   D83        3.12183   0.00000   0.00000   0.00000   0.00000   3.12183
   D84        1.03783   0.00000   0.00000   0.00000   0.00000   1.03783
   D85        1.15730   0.00000  -0.00001   0.00000   0.00000   1.15729
   D86       -0.97214   0.00000  -0.00001   0.00000   0.00000  -0.97214
   D87       -3.05614   0.00000  -0.00001   0.00000   0.00000  -3.05614
   D88        3.11705   0.00000   0.00000   0.00000   0.00000   3.11705
   D89       -0.97372   0.00000   0.00000   0.00000   0.00000  -0.97372
   D90        1.03711   0.00000   0.00000   0.00000   0.00000   1.03711
   D91        1.08414   0.00000   0.00000   0.00000   0.00000   1.08414
   D92       -3.00663   0.00000   0.00000   0.00000   0.00000  -3.00663
   D93       -0.99580   0.00000  -0.00001   0.00000   0.00000  -0.99581
   D94       -1.11159   0.00000   0.00000   0.00000   0.00000  -1.11159
   D95        1.08082   0.00000   0.00000   0.00000   0.00000   1.08082
   D96        3.09165   0.00000   0.00000   0.00000   0.00000   3.09165
   D97        3.08868   0.00000   0.00000   0.00000   0.00000   3.08869
   D98       -0.01407   0.00000   0.00000   0.00000   0.00000  -0.01407
   D99        2.74205   0.00000  -0.00008  -0.00001  -0.00010   2.74195
   D100      -1.41340   0.00000  -0.00008  -0.00001  -0.00009  -1.41349
   D101       0.64049   0.00000  -0.00009  -0.00001  -0.00010   0.64039
   D102       0.50728   0.00000  -0.00008  -0.00001  -0.00009   0.50719
   D103       2.63502   0.00000  -0.00007  -0.00001  -0.00008   2.63493
   D104      -1.59428   0.00000  -0.00008  -0.00001  -0.00009  -1.59437
   D105      -1.44805   0.00000  -0.00008  -0.00001  -0.00010  -1.44815
   D106       0.67969   0.00000  -0.00008  -0.00001  -0.00009   0.67960
   D107       2.73357   0.00000  -0.00009  -0.00001  -0.00010   2.73348
   D108       0.75659   0.00000   0.00002   0.00000   0.00002   0.75662
   D109      -2.42406   0.00000   0.00002   0.00000   0.00002  -2.42404
   D110       3.00623   0.00000   0.00001   0.00000   0.00002   3.00625
   D111      -0.17443   0.00000   0.00002   0.00000   0.00002  -0.17441
   D112      -1.29335   0.00000   0.00002   0.00000   0.00002  -1.29333
   D113       1.80918   0.00000   0.00003   0.00000   0.00003   1.80921
   D114       0.63071   0.00000  -0.00054  -0.00013  -0.00067   0.63004
   D115      -1.54096   0.00000  -0.00056  -0.00012  -0.00068  -1.54165
   D116       2.65471   0.00000  -0.00055  -0.00013  -0.00068   2.65403
   D117      -2.25115   0.00000  -0.00038   0.00001  -0.00036  -2.25151
   D118       2.03398   0.00000   0.00070   0.00014   0.00083   2.03481
   D119       0.07455   0.00000   0.00048   0.00014   0.00062   0.07517
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000961     0.001800     YES
 RMS     Displacement     0.000129     0.001200     YES
 Predicted change in Energy=-9.151889D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5433         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5145         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4733         -DE/DX =    0.0                 !
 ! R4    R(1,41)                 1.0861         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5248         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5255         -DE/DX =    0.0                 !
 ! R7    R(2,40)                 1.0881         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0862         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0855         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0832         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0867         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0864         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0848         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2066         -DE/DX =    0.0                 !
 ! R15   R(11,42)                1.3089         -DE/DX =    0.0                 !
 ! R16   R(13,14)                1.0082         -DE/DX =    0.0                 !
 ! R17   R(13,15)                1.01           -DE/DX =    0.0                 !
 ! R18   R(13,16)                2.0186         -DE/DX =    0.0                 !
 ! R19   R(16,28)                2.0184         -DE/DX =    0.0                 !
 ! R20   R(16,34)                2.1953         -DE/DX =    0.0                 !
 ! R21   R(16,35)                2.3797         -DE/DX =    0.0                 !
 ! R22   R(17,21)                1.0853         -DE/DX =    0.0                 !
 ! R23   R(18,20)                1.086          -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.0865         -DE/DX =    0.0                 !
 ! R25   R(20,21)                1.5242         -DE/DX =    0.0                 !
 ! R26   R(20,27)                1.0851         -DE/DX =    0.0                 !
 ! R27   R(21,23)                1.5255         -DE/DX =    0.0                 !
 ! R28   R(21,26)                1.5385         -DE/DX =    0.0                 !
 ! R29   R(22,23)                1.0874         -DE/DX =    0.0                 !
 ! R30   R(23,24)                1.0863         -DE/DX =    0.0                 !
 ! R31   R(23,32)                1.0848         -DE/DX =    0.0                 !
 ! R32   R(25,29)                1.3093         -DE/DX =    0.0                 !
 ! R33   R(25,31)                0.9601         -DE/DX =    0.0                 !
 ! R34   R(26,28)                1.4703         -DE/DX =    0.0                 !
 ! R35   R(26,29)                1.5132         -DE/DX =    0.0                 !
 ! R36   R(26,44)                1.0873         -DE/DX =    0.0                 !
 ! R37   R(28,45)                1.016          -DE/DX =    0.0                 !
 ! R38   R(28,46)                1.0089         -DE/DX =    0.0                 !
 ! R39   R(29,30)                1.2069         -DE/DX =    0.0                 !
 ! R40   R(33,37)                0.9526         -DE/DX =    0.0                 !
 ! R41   R(33,38)                0.9597         -DE/DX =    0.0                 !
 ! R42   R(33,45)                1.9534         -DE/DX =    0.0                 !
 ! R43   R(34,36)                0.9545         -DE/DX =    0.0                 !
 ! R44   R(34,39)                0.9543         -DE/DX =    0.0                 !
 ! R45   R(42,43)                0.9603         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.7861         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.3615         -DE/DX =    0.0                 !
 ! A3    A(2,1,41)             108.7109         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.7499         -DE/DX =    0.0                 !
 ! A5    A(11,1,41)            104.8294         -DE/DX =    0.0                 !
 ! A6    A(13,1,41)            106.7918         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.0518         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.8333         -DE/DX =    0.0                 !
 ! A9    A(1,2,40)             103.8675         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.6097         -DE/DX =    0.0                 !
 ! A11   A(3,2,40)             106.9168         -DE/DX =    0.0                 !
 ! A12   A(7,2,40)             107.9537         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2247         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.347          -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.8779         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8434         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3385         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.0761         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.6989         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.2988         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7956         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.0971         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.1059         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.6301         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            123.207          -DE/DX =    0.0                 !
 ! A26   A(1,11,42)            114.027          -DE/DX =    0.0                 !
 ! A27   A(12,11,42)           122.7283         -DE/DX =    0.0                 !
 ! A28   A(1,13,14)            108.817          -DE/DX =    0.0                 !
 ! A29   A(1,13,15)            110.2703         -DE/DX =    0.0                 !
 ! A30   A(1,13,16)            114.5048         -DE/DX =    0.0                 !
 ! A31   A(14,13,15)           106.6177         -DE/DX =    0.0                 !
 ! A32   A(14,13,16)           110.6713         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           105.6516         -DE/DX =    0.0                 !
 ! A34   A(13,16,34)            85.1503         -DE/DX =    0.0                 !
 ! A35   A(13,16,35)            91.7264         -DE/DX =    0.0                 !
 ! A36   A(28,16,34)            90.0782         -DE/DX =    0.0                 !
 ! A37   A(28,16,35)            93.0428         -DE/DX =    0.0                 !
 ! A38   A(18,20,19)           108.1767         -DE/DX =    0.0                 !
 ! A39   A(18,20,21)           111.4266         -DE/DX =    0.0                 !
 ! A40   A(18,20,27)           107.988          -DE/DX =    0.0                 !
 ! A41   A(19,20,21)           111.852          -DE/DX =    0.0                 !
 ! A42   A(19,20,27)           107.4106         -DE/DX =    0.0                 !
 ! A43   A(21,20,27)           109.8252         -DE/DX =    0.0                 !
 ! A44   A(17,21,20)           107.8717         -DE/DX =    0.0                 !
 ! A45   A(17,21,23)           108.0112         -DE/DX =    0.0                 !
 ! A46   A(17,21,26)           105.4935         -DE/DX =    0.0                 !
 ! A47   A(20,21,23)           111.4772         -DE/DX =    0.0                 !
 ! A48   A(20,21,26)           110.7852         -DE/DX =    0.0                 !
 ! A49   A(23,21,26)           112.8621         -DE/DX =    0.0                 !
 ! A50   A(21,23,22)           112.203          -DE/DX =    0.0                 !
 ! A51   A(21,23,24)           112.1691         -DE/DX =    0.0                 !
 ! A52   A(21,23,32)           109.6805         -DE/DX =    0.0                 !
 ! A53   A(22,23,24)           108.1714         -DE/DX =    0.0                 !
 ! A54   A(22,23,32)           106.851          -DE/DX =    0.0                 !
 ! A55   A(24,23,32)           107.5198         -DE/DX =    0.0                 !
 ! A56   A(29,25,31)           109.9953         -DE/DX =    0.0                 !
 ! A57   A(21,26,28)           114.8465         -DE/DX =    0.0                 !
 ! A58   A(21,26,29)           113.3327         -DE/DX =    0.0                 !
 ! A59   A(21,26,44)           108.1678         -DE/DX =    0.0                 !
 ! A60   A(28,26,29)           108.5907         -DE/DX =    0.0                 !
 ! A61   A(28,26,44)           106.8129         -DE/DX =    0.0                 !
 ! A62   A(29,26,44)           104.3675         -DE/DX =    0.0                 !
 ! A63   A(16,28,26)           113.3756         -DE/DX =    0.0                 !
 ! A64   A(16,28,45)           109.1478         -DE/DX =    0.0                 !
 ! A65   A(16,28,46)           107.3089         -DE/DX =    0.0                 !
 ! A66   A(26,28,45)           109.1712         -DE/DX =    0.0                 !
 ! A67   A(26,28,46)           110.3661         -DE/DX =    0.0                 !
 ! A68   A(45,28,46)           107.28           -DE/DX =    0.0                 !
 ! A69   A(25,29,26)           113.6712         -DE/DX =    0.0                 !
 ! A70   A(25,29,30)           122.8941         -DE/DX =    0.0                 !
 ! A71   A(26,29,30)           123.3949         -DE/DX =    0.0                 !
 ! A72   A(37,33,38)           106.3109         -DE/DX =    0.0                 !
 ! A73   A(37,33,45)           126.2752         -DE/DX =    0.0                 !
 ! A74   A(38,33,45)            92.3612         -DE/DX =    0.0                 !
 ! A75   A(16,34,36)           120.3341         -DE/DX =    0.0                 !
 ! A76   A(16,34,39)           123.8336         -DE/DX =    0.0                 !
 ! A77   A(36,34,39)           107.4685         -DE/DX =    0.0                 !
 ! A78   A(11,42,43)           109.8368         -DE/DX =    0.0                 !
 ! A79   A(28,45,33)           159.5107         -DE/DX =    0.0                 !
 ! A80   L(13,16,28,35,-1)     184.7692         -DE/DX =    0.0                 !
 ! A81   L(34,16,35,28,-1)     183.121          -DE/DX =    0.0                 !
 ! A82   L(13,16,28,35,-2)     180.1801         -DE/DX =    0.0                 !
 ! A83   L(34,16,35,28,-2)     179.076          -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.7785         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.0604         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,40)          166.7042         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           157.8291         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -74.332          -DE/DX =    0.0                 !
 ! D6    D(13,1,2,40)           42.3119         -DE/DX =    0.0                 !
 ! D7    D(41,1,2,3)            39.85           -DE/DX =    0.0                 !
 ! D8    D(41,1,2,7)           167.6889         -DE/DX =    0.0                 !
 ! D9    D(41,1,2,40)          -75.6673         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -134.5147         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,42)           47.6636         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -7.7672         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,42)         174.4111         -DE/DX =    0.0                 !
 ! D14   D(41,1,11,12)         105.7195         -DE/DX =    0.0                 !
 ! D15   D(41,1,11,42)         -72.1022         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -77.0993         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           39.5116         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          158.4857         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         154.1758         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -89.2134         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          29.7608         -DE/DX =    0.0                 !
 ! D22   D(41,1,13,14)          42.0094         -DE/DX =    0.0                 !
 ! D23   D(41,1,13,15)         158.6202         -DE/DX =    0.0                 !
 ! D24   D(41,1,13,16)         -82.4056         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -51.8051         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -170.8012         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.5051         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.7198         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.7237         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.97           -DE/DX =    0.0                 !
 ! D31   D(40,2,3,4)            61.8784         -DE/DX =    0.0                 !
 ! D32   D(40,2,3,5)           -57.1178         -DE/DX =    0.0                 !
 ! D33   D(40,2,3,6)          -176.8114         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             53.0434         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -68.5887         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           172.3455         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -178.3653         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             60.0025         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.0633         -DE/DX =    0.0                 !
 ! D40   D(40,2,7,8)           -61.1487         -DE/DX =    0.0                 !
 ! D41   D(40,2,7,9)           177.2192         -DE/DX =    0.0                 !
 ! D42   D(40,2,7,10)           58.1534         -DE/DX =    0.0                 !
 ! D43   D(1,11,42,43)         177.4492         -DE/DX =    0.0                 !
 ! D44   D(12,11,42,43)         -0.3843         -DE/DX =    0.0                 !
 ! D45   D(1,13,16,34)        -109.4427         -DE/DX =    0.0                 !
 ! D46   D(1,13,16,35)          69.6398         -DE/DX =    0.0                 !
 ! D47   D(14,13,16,34)        127.132          -DE/DX =    0.0                 !
 ! D48   D(14,13,16,35)        -53.7854         -DE/DX =    0.0                 !
 ! D49   D(15,13,16,34)         12.0989         -DE/DX =    0.0                 !
 ! D50   D(15,13,16,35)       -168.8185         -DE/DX =    0.0                 !
 ! D51   D(1,13,28,26)         143.3736         -DE/DX =    0.0                 !
 ! D52   D(1,13,28,45)          19.775          -DE/DX =    0.0                 !
 ! D53   D(1,13,28,46)         -95.6254         -DE/DX =    0.0                 !
 ! D54   D(14,13,28,26)         18.1572         -DE/DX =    0.0                 !
 ! D55   D(14,13,28,45)       -105.4413         -DE/DX =    0.0                 !
 ! D56   D(14,13,28,46)        139.1582         -DE/DX =    0.0                 !
 ! D57   D(15,13,28,26)        -96.2803         -DE/DX =    0.0                 !
 ! D58   D(15,13,28,45)        140.1211         -DE/DX =    0.0                 !
 ! D59   D(15,13,28,46)         24.7207         -DE/DX =    0.0                 !
 ! D60   D(34,16,28,26)       -109.2307         -DE/DX =    0.0                 !
 ! D61   D(34,16,28,45)        128.8459         -DE/DX =    0.0                 !
 ! D62   D(34,16,28,46)         12.8977         -DE/DX =    0.0                 !
 ! D63   D(35,16,28,26)         71.6933         -DE/DX =    0.0                 !
 ! D64   D(35,16,28,45)        -50.2302         -DE/DX =    0.0                 !
 ! D65   D(35,16,28,46)       -166.1784         -DE/DX =    0.0                 !
 ! D66   D(13,16,34,36)         96.763          -DE/DX =    0.0                 !
 ! D67   D(13,16,34,39)       -119.0509         -DE/DX =    0.0                 !
 ! D68   D(28,16,34,36)        -83.1334         -DE/DX =    0.0                 !
 ! D69   D(28,16,34,39)         61.0527         -DE/DX =    0.0                 !
 ! D70   D(18,20,21,17)        -60.2855         -DE/DX =    0.0                 !
 ! D71   D(18,20,21,23)       -178.7091         -DE/DX =    0.0                 !
 ! D72   D(18,20,21,26)         54.7134         -DE/DX =    0.0                 !
 ! D73   D(19,20,21,17)        178.4879         -DE/DX =    0.0                 !
 ! D74   D(19,20,21,23)         60.0642         -DE/DX =    0.0                 !
 ! D75   D(19,20,21,26)        -66.5132         -DE/DX =    0.0                 !
 ! D76   D(27,20,21,17)         59.3266         -DE/DX =    0.0                 !
 ! D77   D(27,20,21,23)        -59.097          -DE/DX =    0.0                 !
 ! D78   D(27,20,21,26)        174.3256         -DE/DX =    0.0                 !
 ! D79   D(17,21,23,22)       -177.4646         -DE/DX =    0.0                 !
 ! D80   D(17,21,23,24)         60.5277         -DE/DX =    0.0                 !
 ! D81   D(17,21,23,32)        -58.8766         -DE/DX =    0.0                 !
 ! D82   D(20,21,23,22)        -59.1246         -DE/DX =    0.0                 !
 ! D83   D(20,21,23,24)        178.8677         -DE/DX =    0.0                 !
 ! D84   D(20,21,23,32)         59.4634         -DE/DX =    0.0                 !
 ! D85   D(26,21,23,22)         66.3083         -DE/DX =    0.0                 !
 ! D86   D(26,21,23,24)        -55.6995         -DE/DX =    0.0                 !
 ! D87   D(26,21,23,32)       -175.1037         -DE/DX =    0.0                 !
 ! D88   D(17,21,26,28)        178.594          -DE/DX =    0.0                 !
 ! D89   D(17,21,26,29)        -55.7899         -DE/DX =    0.0                 !
 ! D90   D(17,21,26,44)         59.4221         -DE/DX =    0.0                 !
 ! D91   D(20,21,26,28)         62.1167         -DE/DX =    0.0                 !
 ! D92   D(20,21,26,29)       -172.2673         -DE/DX =    0.0                 !
 ! D93   D(20,21,26,44)        -57.0553         -DE/DX =    0.0                 !
 ! D94   D(23,21,26,28)        -63.6895         -DE/DX =    0.0                 !
 ! D95   D(23,21,26,29)         61.9265         -DE/DX =    0.0                 !
 ! D96   D(23,21,26,44)        177.1385         -DE/DX =    0.0                 !
 ! D97   D(31,25,29,26)        176.9686         -DE/DX =    0.0                 !
 ! D98   D(31,25,29,30)         -0.806          -DE/DX =    0.0                 !
 ! D99   D(21,26,28,16)        157.1078         -DE/DX =    0.0                 !
 ! D100  D(21,26,28,45)        -80.9819         -DE/DX =    0.0                 !
 ! D101  D(21,26,28,46)         36.6971         -DE/DX =    0.0                 !
 ! D102  D(29,26,28,16)         29.0649         -DE/DX =    0.0                 !
 ! D103  D(29,26,28,45)        150.9753         -DE/DX =    0.0                 !
 ! D104  D(29,26,28,46)        -91.3457         -DE/DX =    0.0                 !
 ! D105  D(44,26,28,16)        -82.9672         -DE/DX =    0.0                 !
 ! D106  D(44,26,28,45)         38.9432         -DE/DX =    0.0                 !
 ! D107  D(44,26,28,46)        156.6222         -DE/DX =    0.0                 !
 ! D108  D(21,26,29,25)         43.3497         -DE/DX =    0.0                 !
 ! D109  D(21,26,29,30)       -138.8885         -DE/DX =    0.0                 !
 ! D110  D(28,26,29,25)        172.2444         -DE/DX =    0.0                 !
 ! D111  D(28,26,29,30)         -9.9938         -DE/DX =    0.0                 !
 ! D112  D(44,26,29,25)        -74.1035         -DE/DX =    0.0                 !
 ! D113  D(44,26,29,30)        103.6583         -DE/DX =    0.0                 !
 ! D114  D(16,28,45,33)         36.1372         -DE/DX =    0.0                 !
 ! D115  D(26,28,45,33)        -88.2908         -DE/DX =    0.0                 !
 ! D116  D(46,28,45,33)        152.1039         -DE/DX =    0.0                 !
 ! D117  D(37,33,38,45)       -128.9813         -DE/DX =    0.0                 !
 ! D118  D(37,33,45,28)        116.5384         -DE/DX =    0.0                 !
 ! D119  D(38,33,45,28)          4.2712         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   37       0.092 Angstoms.
 Leave Link  103 at Tue Jun 15 16:16:12 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.951103    0.100466   -0.425305
      2          6           0       -4.296145    0.839590   -0.262762
      3          6           0       -5.496358   -0.008280   -0.669896
      4          1           0       -5.362644   -0.428009   -1.662772
      5          1           0       -6.386005    0.613340   -0.688621
      6          1           0       -5.669524   -0.822113    0.023673
      7          6           0       -4.477794    1.439230    1.128147
      8          1           0       -3.644382    2.070451    1.424808
      9          1           0       -4.598028    0.663833    1.879535
     10          1           0       -5.369106    2.057249    1.148247
     11          6           0       -2.617184   -0.905474    0.656533
     12          8           0       -1.532393   -0.977441    1.179882
     13          7           0       -1.812531    1.027967   -0.543083
     14          1           0       -1.799467    1.409997   -1.475996
     15          1           0       -1.930379    1.808440    0.087015
     16         29           0       -0.022251    0.219061   -0.079199
     17          1           0        4.973248    0.280664   -0.341444
     18          1           0        4.601833   -2.155155   -0.090851
     19          1           0        3.977154   -1.903190    1.534679
     20          6           0        4.636842   -1.497470    0.772645
     21          6           0        4.261198   -0.068217    0.399544
     22          1           0        3.682555    0.548324    2.411608
     23          6           0        4.340664    0.863043    1.605231
     24          1           0        4.094046    1.889110    1.347597
     25          8           0        3.538279    1.917260   -1.476148
     26          6           0        2.890122   -0.028254   -0.297247
     27          1           0        5.645916   -1.520739    1.170891
     28          7           0        1.765254   -0.497531    0.525127
     29          6           0        2.542442    1.333383   -0.858321
     30          8           0        1.441107    1.821286   -0.783343
     31          1           0        3.248059    2.752371   -1.850431
     32          1           0        5.349767    0.859834    2.003469
     33          8           0        1.303115   -3.322912   -0.082856
     34          8           0       -0.118147    1.493518    1.705657
     35         17           0       -0.050920   -1.142440   -2.030720
     36          1           0       -0.430262    1.138845    2.535056
     37          1           0        1.920954   -3.981342   -0.386462
     38          1           0        0.847351   -3.000674   -0.863513
     39          1           0        0.519221    2.174631    1.907084
     40          1           0       -4.231121    1.659219   -0.975494
     41          1           0       -2.980472   -0.478516   -1.343768
     42          8           0       -3.597616   -1.723343    0.944761
     43          1           0       -3.309315   -2.357540    1.605747
     44          1           0        2.933993   -0.676214   -1.169283
     45          1           0        1.740244   -1.513067    0.507935
     46          1           0        1.891774   -0.217098    1.485956
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543328   0.000000
     3  C    2.559291   1.524845   0.000000
     4  H    2.761546   2.168929   1.086211   0.000000
     5  H    3.482947   2.144774   1.085465   1.755177   0.000000
     6  H    2.905605   2.174734   1.083213   1.758861   1.755344
     7  C    2.556616   1.525514   2.523037   3.472574   2.761161
     8  H    2.790052   2.188083   3.484067   4.327572   3.755829
     9  H    2.888257   2.170590   2.785379   3.784799   3.129671
    10  H    3.485943   2.150554   2.754677   3.752116   2.548144
    11  C    1.514526   2.590224   3.294543   3.625562   4.280215
    12  O    2.398176   3.608483   4.480398   4.801393   5.438698
    13  N    1.473253   2.506472   3.828898   3.997107   4.594535
    14  H    2.035949   2.833849   4.040829   4.013649   4.721329
    15  H    2.054635   2.580284   4.073032   4.454649   4.677871
    16  Cu   2.951615   4.322607   5.510577   5.607691   6.405015
    17  H    7.926844   9.286563  10.478741  10.444079  11.369425
    18  H    7.889647   9.389998  10.340107  10.234489  11.347003
    19  H    7.473749   8.899501   9.909504   9.981567  10.893624
    20  C    7.846362   9.291511  10.343131  10.347208  11.317861
    21  C    7.261275   8.630810   9.816170   9.848905  10.724343
    22  H    7.228698   8.420021   9.698346   9.968421  10.535252
    23  C    7.607527   8.836539  10.134219  10.319924  10.972033
    24  H    7.481748   8.607558   9.982295  10.191190  10.751987
    25  O    6.820344   8.000743   9.272670   9.206603  10.040509
    26  C    5.844047   7.238562   8.394779   8.374521   9.306522
    27  H    8.892969  10.318484  11.394135  11.419812  12.360388
    28  N    4.848190   6.256934   7.375530   7.456451   8.315662
    29  C    5.646825   6.882209   8.152169   8.138798   8.959042
    30  O    4.730848   5.843868   7.175555   7.219677   7.920339
    31  H    6.891530   7.943201   9.245521   9.181189   9.936822
    32  H    8.682167   9.908574  11.204415  11.395420  12.043108
    33  O    5.471303   6.979291   7.587109   7.436997   8.659306
    34  O    3.808836   4.664543   6.068261   6.522524   6.767076
    35  Cl   3.540231   5.007599   5.726338   5.372169   6.709492
    36  H    4.024500   4.781463   6.103518   6.663721   6.792578
    37  H    6.356069   7.868228   8.419149   8.204019   9.497787
    38  H    4.923145   6.447021   7.016734   6.769155   8.087838
    39  H    4.667478   5.447781   6.898776   7.356218   7.540388
    40  H    2.090661   1.088122   2.115365   2.471683   2.412402
    41  H    1.086121   2.153364   2.646678   2.403967   3.635797
    42  O    2.370936   2.917992   3.025521   3.404767   3.987873
    43  H    3.208626   3.832336   3.934556   4.315376   4.853480
    44  H    5.982566   7.442738   8.471501   8.315006   9.421059
    45  H    5.048085   6.524336   7.484655   7.506019   8.484649
    46  H    5.216054   6.516513   7.699077   7.911102   8.598838
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784556   0.000000
     8  H    3.798855   1.086749   0.000000
     9  H    2.607750   1.086407   1.759202   0.000000
    10  H    3.105743   1.084799   1.746807   1.752414   0.000000
    11  C    3.118371   3.030169   3.240603   2.807526   4.073400
    12  O    4.298464   3.810297   3.716198   3.547028   4.891903
    13  N    4.315136   3.172660   2.883581   3.709537   4.070533
    14  H    4.712606   3.735753   3.500653   4.432639   4.477489
    15  H    4.572201   2.776616   2.190010   3.411687   3.607349
    16  Cu   5.743372   4.774763   4.336993   4.997219   5.785708
    17  H   10.705981   9.634530   8.977000   9.833051  10.599044
    18  H   10.358131   9.840995   9.388984   9.821739  10.894923
    19  H    9.823964   9.100725   8.595912   8.957805  10.158100
    20  C   10.355590   9.582650   9.040688   9.548783  10.625258
    21  C    9.966387   8.897934   8.253681   9.011778   9.890446
    22  H    9.748933   8.308566   7.548155   8.298463   9.263126
    23  C   10.273506   8.850130   8.077830   8.945118   9.793600
    24  H   10.219139   8.586442   7.740937   8.794112   9.466745
    25  O    9.723027   8.442055   7.747879   8.889948   9.287010
    26  C    8.602368   7.646662   7.076000   7.828777   8.640233
    27  H   11.394884  10.547642   9.963471  10.498234  11.581591
    28  N    7.458735   6.564322   6.055420   6.608672   7.603570
    29  C    8.535834   7.296642   6.635717   7.676618   8.194077
    30  O    7.628886   6.231625   5.549793   6.700878   7.082776
    31  H    9.788384   8.383619   7.661458   8.935083   9.150453
    32  H   11.321365   9.883463   9.093687   9.950497  10.819402
    33  O    7.408308   7.587056   7.472558   7.387056   8.659115
    34  O    6.245718   4.398066   3.584140   4.559379   5.310468
    35  Cl   5.990980   6.020022   5.930961   6.263298   6.973302
    36  H    6.132068   4.295595   3.525777   4.245658   5.211419
    37  H    8.231907   8.521773   8.418898   8.319225   9.589832
    38  H    6.928412   7.213642   7.150411   7.113724   8.262815
    39  H    7.129395   5.110549   4.192735   5.335682   5.938182
    40  H    3.037161   2.129449   2.504960   3.045753   2.442072
    41  H    3.036273   3.468442   3.821390   3.783006   4.283202
    42  O    2.439963   3.287888   3.824330   2.751951   4.180007
    43  H    3.229718   4.001113   4.444335   3.296124   4.893098
    44  H    8.687056   8.042877   7.586072   8.235433   9.043463
    45  H    7.457652   6.911202   6.532721   6.840604   7.981228
    46  H    7.725123   6.591118   5.990462   6.561133   7.616238
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206584   0.000000
    13  N    2.413449   2.658711   0.000000
    14  H    3.252344   3.581183   1.008188   0.000000
    15  H    2.856813   3.018921   1.009975   1.618300   0.000000
    16  Cu   2.922252   2.301615   2.018569   2.554969   2.488916
    17  H    7.747099   6.798576   6.829782   6.959330   7.083625
    18  H    7.364407   6.374206   7.175016   7.456915   7.642742
    19  H    6.726951   5.598036   6.813900   7.308264   7.125369
    20  C    7.279068   6.204493   7.050063   7.411871   7.384275
    21  C    6.933915   5.916191   6.243425   6.514171   6.477279
    22  H    6.699293   5.571426   6.257494   6.775582   6.204567
    23  C    7.241500   6.169368   6.519529   6.891612   6.521099
    24  H    7.302594   6.316808   6.261302   6.552536   6.155426
    25  O    7.099710   6.414476   5.503874   5.361796   5.688720
    26  C    5.657705   4.758309   4.826074   5.044825   5.172846
    27  H    8.301924   7.198846   8.066105   8.427868   8.346165
    28  N    4.403345   3.396100   4.033456   4.511141   4.378030
    29  C    5.824861   5.108665   4.377037   4.386294   4.596245
    30  O    5.096880   4.530875   3.357565   3.339198   3.482040
    31  H    7.352942   6.778422   5.503844   5.236381   5.609003
    32  H    8.270602   7.170635   7.603402   7.970000   7.587699
    33  O    4.664702   3.890481   5.371145   5.828145   6.067545
    34  O    3.619531   2.895197   2.853858   3.599545   2.450176
    35  Cl   3.723330   3.539767   3.166544   3.143257   4.089603
    36  H    3.534220   2.744058   3.376077   4.246973   2.948154
    37  H    5.580636   4.837609   6.249529   6.640418   6.969829
    38  H    4.324744   3.732575   4.838140   5.180231   5.634435
    39  H    4.570335   3.830601   3.571446   4.172075   3.073644
    40  H    3.441796   4.345199   2.536737   2.495106   2.538623
    41  H    2.077372   2.952062   2.067528   2.231308   2.894823
    42  O    1.308905   2.208347   3.601376   4.348703   3.998612
    43  H    1.867766   2.289866   4.280127   5.096186   4.643641
    44  H    5.848224   5.055484   5.081914   5.181891   5.604811
    45  H    4.402093   3.383572   4.492627   5.000983   4.968204
    46  H    4.636001   3.520898   4.403301   5.004583   4.546283
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.002757   0.000000
    18  H    5.197998   2.476683   0.000000
    19  H    4.806641   3.046516   1.759562   0.000000
    20  C    5.037784   2.125118   1.086002   1.086505   0.000000
    21  C    4.319682   1.085264   2.170674   2.176313   1.524164
    22  H    4.476396   3.052348   3.796863   2.620251   2.789648
    23  C    4.720915   2.128114   3.471947   2.790907   2.520504
    24  H    4.665695   2.492580   4.322390   3.798711   3.477660
    25  O    4.184820   2.454615   4.431112   4.884008   4.233709
    26  C    2.930977   2.106371   2.737930   2.837777   2.520773
    27  H    6.059517   2.446364   1.756299   1.750251   1.085068
    28  N    2.018387   3.412882   3.342653   2.808483   3.050764
    29  C    2.902825   2.698925   4.123105   4.273201   3.880758
    30  O    2.281306   3.878765   5.126580   5.067198   4.862918
    31  H    4.499982   3.370853   5.386337   5.802137   5.183666
    32  H    5.797126   2.444549   3.746430   3.120598   2.753193
    33  O    3.781822   5.150001   3.499323   3.432567   3.895877
    34  O    2.195255   5.619959   6.230446   5.323378   5.694422
    35  Cl   2.379694   5.488274   5.141673   5.432881   5.473575
    36  H    2.801214   6.181315   6.562606   5.447940   5.977607
    37  H    4.638301   5.242445   3.257216   3.498208   3.858652
    38  H    3.426084   5.297430   3.925308   4.092856   4.392821
    39  H    2.839501   5.336792   6.277461   5.359535   5.632591
    40  H    4.537840   9.328604   9.661942   9.293412   9.573998
    41  H    3.291933   8.052495   7.865892   7.663140   7.971257
    42  O    4.195792   8.895509   8.275864   7.599835   8.239354
    43  H    4.503633   8.908004   8.093557   7.300967   8.035869
    44  H    3.275542   2.399895   2.476281   3.147231   2.710210
    45  H    2.539956   3.793578   2.993245   2.492021   2.908711
    46  H    2.510664   3.616994   3.686028   2.682181   3.111843
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182510   0.000000
    23  C    1.525529   1.087382   0.000000
    24  H    2.181255   1.760441   1.086282   0.000000
    25  O    2.825412   4.124252   3.354116   2.878056   0.000000
    26  C    1.538494   2.880675   2.553018   2.798434   2.365363
    27  H    2.149940   3.110497   2.752227   3.750547   4.823774
    28  N    2.535708   2.885943   3.106529   3.434499   3.602768
    29  C    2.549672   3.550860   3.086082   2.753612   1.309318
    30  O    3.594769   4.105148   3.876977   3.403468   2.210729
    31  H    3.747607   4.817840   4.087168   3.418815   0.960065
    32  H    2.149148   1.744481   1.084847   1.751117   4.062927
    33  O    4.424477   5.183681   5.440455   6.082817   5.864863
    34  O    4.829452   3.979585   4.504284   4.245853   4.865480
    35  Cl   5.065027   6.044154   6.043849   6.146875   4.748859
    36  H    5.294073   4.156828   4.868508   4.737333   5.696052
    37  H    4.626780   5.608057   5.769740   6.495498   6.212621
    38  H    4.674288   5.600016   5.764220   6.272163   5.639370
    39  H    4.615781   3.592506   4.051519   3.629590   4.541719
    40  H    8.774636   8.679448   8.987187   8.646271   7.789789
    41  H    7.459843   7.717070   8.005960   7.930820   6.946321
    42  O    8.049699   7.766145   8.375076   8.507277   8.368739
    43  H    8.000536   7.614440   8.300260   8.538760   8.640691
    44  H    2.142977   3.857799   3.470728   3.776413   2.680566
    45  H    2.907671   3.412605   3.689463   4.221401   4.351627
    46  H    2.610867   2.156293   2.679178   3.050452   4.005062
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460830   0.000000
    28  N    1.470322   4.064912   0.000000
    29  C    1.513188   4.679238   2.422848   0.000000
    30  O    2.399320   5.715645   2.682178   1.206902   0.000000
    31  H    3.205054   5.756525   4.289970   1.869680   2.295794
    32  H    3.483080   2.539296   4.108123   4.036726   4.895747
    33  O    3.663240   4.866172   2.926771   4.880405   5.193505
    34  O    3.921364   6.526573   2.984146   3.698427   2.955304
    35  Cl   3.591110   6.545791   3.201054   3.772234   3.544822
    36  H    4.517633   6.771579   3.396738   4.515509   3.870338
    37  H    4.071136   4.728135   3.604466   5.371703   5.835946
    38  H    3.650870   5.418047   3.006092   4.653752   4.859040
    39  H    3.915731   6.362448   3.256203   3.528255   2.865854
    40  H    7.349809  10.595989   6.546751   6.782408   5.677795
    41  H    5.980118   9.045679   5.100494   5.832771   5.015329
    42  O    6.819579   9.248518   5.517163   7.091896   6.398396
    43  H    6.890572   9.004749   5.511680   7.344222   6.762902
    44  H    1.087301   3.680240   2.066132   2.070866   2.935160
    45  H    2.043332   3.961546   1.015989   3.257676   3.588146
    46  H    2.052358   3.986519   1.008882   2.884960   3.083477
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.780315   0.000000
    33  O    6.619379   6.182517   0.000000
    34  O    5.055869   5.512561   5.330737   0.000000
    35  Cl   5.107378   7.032155   3.222118   4.573106   0.000000
    36  H    5.946932   5.811125   5.455761   0.954522   5.118053
    37  H    7.017642   6.395742   0.952592   6.205560   3.827694
    38  H    6.311491   6.587477   0.959679   5.265983   2.371139
    39  H    4.679664   5.007210   5.898926   0.954320   5.180185
    40  H    7.609114  10.065121   7.499746   4.912492   5.141680
    41  H    7.034908   9.076787   5.294299   4.623939   3.081391
    42  O    8.643400   9.372798   5.256594   4.799360   4.665832
    43  H    9.003083   9.246046   5.005779   5.002417   5.031649
    44  H    3.509671   4.273378   3.293189   4.721077   3.141520
    45  H    5.101897   4.571208   1.953370   3.731984   3.128962
    46  H    4.667840   3.658596   3.528989   2.648444   4.122781
                   36         37         38         39         40
    36  H    0.000000
    37  H    6.346636   0.000000
    38  H    5.506195   1.530330   0.000000
    39  H    1.539065   6.717232   5.879427   0.000000
    40  H    5.200123   8.367252   6.893332   5.580381   0.000000
    41  H    4.915760   6.100016   4.609138   5.463980   2.503929
    42  O    4.555577   6.109446   4.965800   5.750532   3.940867
    43  H    4.623555   5.827636   4.877370   5.940460   4.862807
    44  H    5.323042   3.544422   3.138580   4.839677   7.538611
    45  H    3.981576   2.631536   2.211584   4.128877   6.922511
    46  H    2.886354   4.204322   3.789342   2.789555   6.860695
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.677280   0.000000
    43  H    3.512622   0.960326   0.000000
    44  H    5.920340   6.944608   7.036088   0.000000
    45  H    5.175351   5.359830   5.236064   2.222255   0.000000
    46  H    5.640430   5.717960   5.625581   2.889169   1.630650
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.14D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.946534   -0.084753    0.420093
      2          6           0       -4.294454   -0.825080    0.290134
      3          6           0       -5.491052    0.043448    0.662910
      4          1           0       -5.354508    0.503777    1.637234
      5          1           0       -6.382916   -0.573579    0.708620
      6          1           0       -5.662192    0.828240   -0.063838
      7          6           0       -4.480110   -1.481606   -1.074307
      8          1           0       -3.649379   -2.127717   -1.345323
      9          1           0       -4.598533   -0.737825   -1.857279
     10          1           0       -5.373678   -2.096652   -1.067535
     11          6           0       -2.610410    0.873904   -0.703200
     12          8           0       -1.526060    0.919975   -1.230368
     13          7           0       -1.811169   -1.010697    0.575169
     14          1           0       -1.798252   -1.353484    1.523206
     15          1           0       -1.932672   -1.816363   -0.021647
     16         29           0       -0.018590   -0.228441    0.075813
     17          1           0        4.976996   -0.297366    0.334553
     18          1           0        4.614061    2.127211   -0.017109
     19          1           0        3.986325    1.809883   -1.629967
     20          6           0        4.645549    1.433919   -0.852427
     21          6           0        4.265232    0.022880   -0.419524
     22          1           0        3.681702   -0.675013   -2.403407
     23          6           0        4.339735   -0.958198   -1.585361
     24          1           0        4.089749   -1.971701   -1.284814
     25          8           0        3.537620   -1.879877    1.538293
     26          6           0        2.894944    0.017078    0.279933
     27          1           0        5.654173    1.436837   -1.252478
     28          7           0        1.770694    0.455729   -0.560003
     29          6           0        2.543085   -1.318658    0.897787
     30          8           0        1.439894   -1.805223    0.844540
     31          1           0        3.244877   -2.697560    1.947464
     32          1           0        5.348315   -0.975324   -1.984567
     33          8           0        1.319580    3.305709   -0.070002
     34          8           0       -0.121456   -1.575955   -1.654149
     35         17           0       -0.039754    1.213458    1.968806
     36          1           0       -0.433383   -1.255082   -2.497270
     37          1           0        1.940198    3.973972    0.205118
     38          1           0        0.863687    3.018025    0.723964
     39          1           0        0.513178   -2.267219   -1.827702
     40          1           0       -4.231451   -1.614466    1.036397
     41          1           0       -2.972593    0.532180    1.313610
     42          8           0       -3.588259    1.682615   -1.024184
     43          1           0       -3.298540    2.287597   -1.711415
     44          1           0        2.942312    0.700720    1.124096
     45          1           0        1.749379    1.471182   -0.585208
     46          1           0        1.894927    0.134958   -1.508430
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4837154      0.1534955      0.1436494
 Leave Link  202 at Tue Jun 15 16:16:12 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37208-102.74539 -39.74523 -34.83385 -34.80979
 Alpha  occ. eigenvalues --  -34.79175 -19.76052 -19.76008 -19.72880 -19.71282
 Alpha  occ. eigenvalues --  -19.71224 -19.68940 -14.85173 -14.84399 -10.76570
 Alpha  occ. eigenvalues --  -10.76484 -10.65963 -10.65724 -10.60796 -10.60569
 Alpha  occ. eigenvalues --  -10.57759 -10.57711 -10.57440 -10.57092  -9.82221
 Alpha  occ. eigenvalues --   -7.47245  -7.46993  -7.46967  -4.77429  -3.24353
 Alpha  occ. eigenvalues --   -3.19601  -3.16085  -1.30526  -1.30495  -1.20787
 Alpha  occ. eigenvalues --   -1.20647  -1.20117  -1.16300  -1.08183  -1.07633
 Alpha  occ. eigenvalues --   -0.93567  -0.93423  -0.86459  -0.85483  -0.85140
 Alpha  occ. eigenvalues --   -0.80275  -0.80053  -0.74700  -0.74208  -0.69353
 Alpha  occ. eigenvalues --   -0.68795  -0.66859  -0.65235  -0.64999  -0.64184
 Alpha  occ. eigenvalues --   -0.63538  -0.62852  -0.62561  -0.59904  -0.58457
 Alpha  occ. eigenvalues --   -0.58186  -0.57673  -0.57222  -0.56868  -0.56160
 Alpha  occ. eigenvalues --   -0.55111  -0.53621  -0.53581  -0.53013  -0.52947
 Alpha  occ. eigenvalues --   -0.52451  -0.51361  -0.50452  -0.50208  -0.49911
 Alpha  occ. eigenvalues --   -0.48420  -0.47612  -0.47557  -0.46167  -0.45983
 Alpha  occ. eigenvalues --   -0.45702  -0.45013  -0.44293  -0.43617  -0.42947
 Alpha  occ. eigenvalues --   -0.42154  -0.41544  -0.41248  -0.41024  -0.40939
 Alpha  occ. eigenvalues --   -0.40242  -0.39936  -0.39036  -0.38221  -0.34513
 Alpha  occ. eigenvalues --   -0.34238  -0.34185
 Alpha virt. eigenvalues --   -0.00511   0.00894   0.01138   0.01531   0.02076
 Alpha virt. eigenvalues --    0.02265   0.02599   0.02804   0.03427   0.04081
 Alpha virt. eigenvalues --    0.04272   0.04646   0.04804   0.05104   0.05569
 Alpha virt. eigenvalues --    0.05817   0.06269   0.06444   0.06821   0.07075
 Alpha virt. eigenvalues --    0.07831   0.08164   0.08680   0.08735   0.09014
 Alpha virt. eigenvalues --    0.09589   0.10050   0.10278   0.10403   0.10591
 Alpha virt. eigenvalues --    0.11310   0.11700   0.11907   0.12250   0.12409
 Alpha virt. eigenvalues --    0.12872   0.13211   0.13493   0.13790   0.14041
 Alpha virt. eigenvalues --    0.14245   0.14622   0.14682   0.14939   0.15026
 Alpha virt. eigenvalues --    0.15295   0.15747   0.15893   0.16070   0.16200
 Alpha virt. eigenvalues --    0.16427   0.16509   0.16540   0.16918   0.17317
 Alpha virt. eigenvalues --    0.17482   0.17863   0.18189   0.18373   0.18495
 Alpha virt. eigenvalues --    0.18607   0.19227   0.19334   0.19700   0.19837
 Alpha virt. eigenvalues --    0.20217   0.20376   0.20467   0.20613   0.21028
 Alpha virt. eigenvalues --    0.21512   0.22030   0.22140   0.22498   0.22792
 Alpha virt. eigenvalues --    0.23124   0.23339   0.23689   0.24015   0.24591
 Alpha virt. eigenvalues --    0.24686   0.24965   0.25045   0.25347   0.25533
 Alpha virt. eigenvalues --    0.25985   0.26454   0.27034   0.27218   0.27656
 Alpha virt. eigenvalues --    0.27981   0.28300   0.28554   0.28640   0.29035
 Alpha virt. eigenvalues --    0.29259   0.29605   0.29954   0.30412   0.30931
 Alpha virt. eigenvalues --    0.31066   0.31182   0.31401   0.31776   0.32276
 Alpha virt. eigenvalues --    0.32510   0.33165   0.33322   0.33472   0.33929
 Alpha virt. eigenvalues --    0.34036   0.34544   0.35048   0.35258   0.35485
 Alpha virt. eigenvalues --    0.35623   0.36296   0.36789   0.37330   0.37470
 Alpha virt. eigenvalues --    0.37784   0.37858   0.37991   0.38425   0.38873
 Alpha virt. eigenvalues --    0.39861   0.40023   0.40239   0.40857   0.41092
 Alpha virt. eigenvalues --    0.42188   0.42443   0.42683   0.42936   0.43539
 Alpha virt. eigenvalues --    0.44156   0.44542   0.45047   0.45390   0.46458
 Alpha virt. eigenvalues --    0.46750   0.47314   0.48322   0.48726   0.49001
 Alpha virt. eigenvalues --    0.49740   0.49950   0.50879   0.51202   0.51350
 Alpha virt. eigenvalues --    0.52302   0.52794   0.54233   0.54962   0.55371
 Alpha virt. eigenvalues --    0.55608   0.56419   0.57022   0.57597   0.58004
 Alpha virt. eigenvalues --    0.58477   0.59027   0.60132   0.60631   0.61252
 Alpha virt. eigenvalues --    0.61831   0.62197   0.63046   0.63248   0.63863
 Alpha virt. eigenvalues --    0.64653   0.65229   0.65889   0.66466   0.66892
 Alpha virt. eigenvalues --    0.67293   0.68050   0.68632   0.70351   0.71075
 Alpha virt. eigenvalues --    0.71467   0.71899   0.72945   0.73064   0.73566
 Alpha virt. eigenvalues --    0.74484   0.74886   0.75266   0.75637   0.75938
 Alpha virt. eigenvalues --    0.76124   0.76628   0.77322   0.77483   0.78528
 Alpha virt. eigenvalues --    0.78750   0.79139   0.80010   0.80600   0.81357
 Alpha virt. eigenvalues --    0.81716   0.82136   0.82446   0.83345   0.83587
 Alpha virt. eigenvalues --    0.83899   0.84719   0.85049   0.85583   0.86699
 Alpha virt. eigenvalues --    0.87338   0.88161   0.88695   0.88826   0.90406
 Alpha virt. eigenvalues --    0.91124   0.92888   0.96055   0.96389   0.98235
 Alpha virt. eigenvalues --    0.98917   0.99337   1.01410   1.01844   1.03249
 Alpha virt. eigenvalues --    1.03745   1.04481   1.06950   1.07921   1.08281
 Alpha virt. eigenvalues --    1.08625   1.10580   1.11370   1.12550   1.13051
 Alpha virt. eigenvalues --    1.13891   1.14421   1.15710   1.17061   1.17494
 Alpha virt. eigenvalues --    1.18862   1.19746   1.20486   1.21208   1.21575
 Alpha virt. eigenvalues --    1.22272   1.23344   1.25081   1.25560   1.25719
 Alpha virt. eigenvalues --    1.26738   1.27311   1.27820   1.29955   1.30810
 Alpha virt. eigenvalues --    1.31186   1.32270   1.33031   1.34605   1.35363
 Alpha virt. eigenvalues --    1.36140   1.36640   1.37006   1.39113   1.40240
 Alpha virt. eigenvalues --    1.41201   1.42164   1.43344   1.44479   1.45415
 Alpha virt. eigenvalues --    1.46627   1.49140   1.50127   1.52886   1.52974
 Alpha virt. eigenvalues --    1.54311   1.54826   1.55212   1.55772   1.56315
 Alpha virt. eigenvalues --    1.56705   1.57939   1.58388   1.59190   1.59631
 Alpha virt. eigenvalues --    1.60144   1.61615   1.62667   1.63790   1.65048
 Alpha virt. eigenvalues --    1.65675   1.66184   1.66590   1.67060   1.68248
 Alpha virt. eigenvalues --    1.68321   1.68637   1.69001   1.70112   1.70960
 Alpha virt. eigenvalues --    1.71751   1.72605   1.73106   1.73359   1.73648
 Alpha virt. eigenvalues --    1.75029   1.75316   1.76464   1.76805   1.77537
 Alpha virt. eigenvalues --    1.78415   1.79040   1.79310   1.80113   1.80649
 Alpha virt. eigenvalues --    1.81266   1.82036   1.82189   1.84286   1.84965
 Alpha virt. eigenvalues --    1.85970   1.86647   1.87092   1.87938   1.89081
 Alpha virt. eigenvalues --    1.89362   1.90642   1.90980   1.91333   1.92149
 Alpha virt. eigenvalues --    1.92981   1.93343   1.94613   1.97374   1.98635
 Alpha virt. eigenvalues --    2.00153   2.01609   2.02073   2.03094   2.04495
 Alpha virt. eigenvalues --    2.05480   2.06668   2.07938   2.08758   2.10193
 Alpha virt. eigenvalues --    2.10957   2.11305   2.12786   2.13997   2.15280
 Alpha virt. eigenvalues --    2.15412   2.16418   2.16971   2.17811   2.19048
 Alpha virt. eigenvalues --    2.20265   2.21838   2.22636   2.23242   2.24675
 Alpha virt. eigenvalues --    2.26345   2.27204   2.27342   2.28533   2.28999
 Alpha virt. eigenvalues --    2.29844   2.30808   2.32733   2.33278   2.34656
 Alpha virt. eigenvalues --    2.35441   2.36258   2.38640   2.42359   2.43225
 Alpha virt. eigenvalues --    2.43555   2.44706   2.46173   2.48955   2.49577
 Alpha virt. eigenvalues --    2.50488   2.53065   2.53469   2.54226   2.58993
 Alpha virt. eigenvalues --    2.60115   2.60305   2.61510   2.62121   2.62679
 Alpha virt. eigenvalues --    2.63795   2.64330   2.64438   2.65111   2.65475
 Alpha virt. eigenvalues --    2.65736   2.66682   2.67682   2.68383   2.69023
 Alpha virt. eigenvalues --    2.69123   2.71340   2.72432   2.73829   2.74235
 Alpha virt. eigenvalues --    2.74491   2.75967   2.76701   2.77094   2.78137
 Alpha virt. eigenvalues --    2.79259   2.80175   2.80802   2.81264   2.81412
 Alpha virt. eigenvalues --    2.82943   2.84568   2.85558   2.86409   2.88081
 Alpha virt. eigenvalues --    2.88511   2.90095   2.90588   2.91307   2.94562
 Alpha virt. eigenvalues --    2.94943   2.97246   2.98976   2.99568   3.01309
 Alpha virt. eigenvalues --    3.02899   3.03615   3.05554   3.06172   3.08342
 Alpha virt. eigenvalues --    3.09180   3.11057   3.12963   3.14624   3.15050
 Alpha virt. eigenvalues --    3.15288   3.15809   3.17899   3.19016   3.19573
 Alpha virt. eigenvalues --    3.20290   3.20671   3.21965   3.23160   3.26469
 Alpha virt. eigenvalues --    3.26991   3.29066   3.30160   3.30300   3.32540
 Alpha virt. eigenvalues --    3.33320   3.33926   3.35210   3.36872   3.37326
 Alpha virt. eigenvalues --    3.42091   3.42408   3.42804   3.44700   3.46701
 Alpha virt. eigenvalues --    3.48125   3.51357   3.52086   3.61000   3.63280
 Alpha virt. eigenvalues --    3.73199   3.75642   3.76216   3.76821   3.85039
 Alpha virt. eigenvalues --    3.86111   3.88454   3.88549   3.94509   3.94876
 Alpha virt. eigenvalues --    3.95257   3.96015   3.98595   3.98849   3.99402
 Alpha virt. eigenvalues --    3.99932   4.00603   4.01704   4.01960   4.02809
 Alpha virt. eigenvalues --    4.06197   4.07162   4.08159   4.09776   4.10325
 Alpha virt. eigenvalues --    4.11864   4.12602   4.15884   4.17646   4.22599
 Alpha virt. eigenvalues --    4.25408   4.26622   4.27221   4.32425   4.41347
 Alpha virt. eigenvalues --    4.45639   4.47184   4.47982   4.52371   4.54451
 Alpha virt. eigenvalues --    4.89528   4.91846   4.99036   5.00472   5.19557
 Alpha virt. eigenvalues --    5.20690   5.26716   5.27665   5.29744   5.31366
 Alpha virt. eigenvalues --    5.46839   5.48421   5.62294   5.63062   5.64366
 Alpha virt. eigenvalues --    5.67022   5.86261   5.86548   5.87779   5.88204
 Alpha virt. eigenvalues --    6.13575   6.15134   7.65478   7.68065   7.70970
 Alpha virt. eigenvalues --    7.82676   7.85627  10.16619  10.17434  10.26393
 Alpha virt. eigenvalues --   10.34022  24.21469  24.23090  24.26090  24.27985
 Alpha virt. eigenvalues --   24.29081  24.29206  24.41966  24.42477  24.43122
 Alpha virt. eigenvalues --   24.43478  26.49721  26.68053  26.93609  33.02539
 Alpha virt. eigenvalues --   36.11882  36.15318  43.75234  43.80388  43.88013
 Alpha virt. eigenvalues --   50.49765  50.51042  50.52840  50.54313  50.63613
 Alpha virt. eigenvalues --   50.63946 185.55179 217.25738 982.34264
  Beta  occ. eigenvalues -- -325.37201-102.74475 -39.71583 -34.79145 -34.78481
  Beta  occ. eigenvalues --  -34.78116 -19.76052 -19.76008 -19.72781 -19.71263
  Beta  occ. eigenvalues --  -19.71208 -19.68941 -14.84965 -14.84195 -10.76568
  Beta  occ. eigenvalues --  -10.76481 -10.65970 -10.65731 -10.60790 -10.60564
  Beta  occ. eigenvalues --  -10.57759 -10.57711 -10.57439 -10.57090  -9.82157
  Beta  occ. eigenvalues --   -7.47030  -7.46955  -7.46930  -4.70884  -3.13321
  Beta  occ. eigenvalues --   -3.12815  -3.11769  -1.30515  -1.30483  -1.20742
  Beta  occ. eigenvalues --   -1.20622  -1.19955  -1.16302  -1.07854  -1.07317
  Beta  occ. eigenvalues --   -0.93489  -0.93346  -0.85989  -0.85450  -0.85105
  Beta  occ. eigenvalues --   -0.80272  -0.80050  -0.74637  -0.74158  -0.69273
  Beta  occ. eigenvalues --   -0.68757  -0.66769  -0.65107  -0.64901  -0.63725
  Beta  occ. eigenvalues --   -0.62798  -0.62619  -0.60221  -0.58458  -0.58067
  Beta  occ. eigenvalues --   -0.57544  -0.56816  -0.56141  -0.55720  -0.54279
  Beta  occ. eigenvalues --   -0.53134  -0.52970  -0.52191  -0.51620  -0.51240
  Beta  occ. eigenvalues --   -0.50271  -0.50124  -0.49503  -0.49114  -0.48486
  Beta  occ. eigenvalues --   -0.48063  -0.47365  -0.46225  -0.45975  -0.45537
  Beta  occ. eigenvalues --   -0.45227  -0.44197  -0.43462  -0.43264  -0.42158
  Beta  occ. eigenvalues --   -0.41523  -0.41267  -0.41017  -0.40927  -0.40449
  Beta  occ. eigenvalues --   -0.39776  -0.39148  -0.38789  -0.35808  -0.34325
  Beta  occ. eigenvalues --   -0.34030
  Beta virt. eigenvalues --   -0.03467  -0.00382   0.00902   0.01145   0.01536
  Beta virt. eigenvalues --    0.02083   0.02295   0.02620   0.02818   0.03430
  Beta virt. eigenvalues --    0.04113   0.04301   0.04649   0.04809   0.05107
  Beta virt. eigenvalues --    0.05584   0.05835   0.06291   0.06455   0.06850
  Beta virt. eigenvalues --    0.07078   0.07835   0.08175   0.08687   0.08747
  Beta virt. eigenvalues --    0.09026   0.09592   0.10063   0.10286   0.10417
  Beta virt. eigenvalues --    0.10613   0.11368   0.11708   0.11940   0.12277
  Beta virt. eigenvalues --    0.12411   0.12885   0.13272   0.13519   0.13806
  Beta virt. eigenvalues --    0.14064   0.14257   0.14662   0.14700   0.14969
  Beta virt. eigenvalues --    0.15039   0.15374   0.15751   0.15989   0.16084
  Beta virt. eigenvalues --    0.16215   0.16433   0.16535   0.16584   0.16929
  Beta virt. eigenvalues --    0.17327   0.17490   0.17911   0.18202   0.18433
  Beta virt. eigenvalues --    0.18530   0.18622   0.19246   0.19380   0.19712
  Beta virt. eigenvalues --    0.19942   0.20241   0.20408   0.20476   0.20637
  Beta virt. eigenvalues --    0.21064   0.21526   0.22074   0.22182   0.22532
  Beta virt. eigenvalues --    0.22845   0.23200   0.23360   0.23706   0.24054
  Beta virt. eigenvalues --    0.24624   0.24703   0.24992   0.25069   0.25368
  Beta virt. eigenvalues --    0.25564   0.26007   0.26475   0.27059   0.27242
  Beta virt. eigenvalues --    0.27759   0.28026   0.28332   0.28587   0.28675
  Beta virt. eigenvalues --    0.29052   0.29291   0.29633   0.29968   0.30432
  Beta virt. eigenvalues --    0.30958   0.31095   0.31212   0.31436   0.31826
  Beta virt. eigenvalues --    0.32321   0.32533   0.33210   0.33375   0.33522
  Beta virt. eigenvalues --    0.33981   0.34100   0.34563   0.35075   0.35295
  Beta virt. eigenvalues --    0.35539   0.35655   0.36329   0.36845   0.37355
  Beta virt. eigenvalues --    0.37501   0.37811   0.37888   0.38004   0.38450
  Beta virt. eigenvalues --    0.38914   0.39873   0.40110   0.40270   0.40881
  Beta virt. eigenvalues --    0.41141   0.42250   0.42482   0.42707   0.43011
  Beta virt. eigenvalues --    0.43556   0.44187   0.44571   0.45076   0.45443
  Beta virt. eigenvalues --    0.46483   0.46785   0.47342   0.48360   0.48767
  Beta virt. eigenvalues --    0.49052   0.49778   0.49993   0.50906   0.51279
  Beta virt. eigenvalues --    0.51391   0.52322   0.52824   0.54276   0.54991
  Beta virt. eigenvalues --    0.55416   0.55660   0.56476   0.57130   0.57624
  Beta virt. eigenvalues --    0.58092   0.58566   0.59112   0.60192   0.60663
  Beta virt. eigenvalues --    0.61289   0.61868   0.62256   0.63058   0.63293
  Beta virt. eigenvalues --    0.63901   0.64680   0.65284   0.65945   0.66529
  Beta virt. eigenvalues --    0.66921   0.67323   0.68112   0.68715   0.70382
  Beta virt. eigenvalues --    0.71104   0.71486   0.71938   0.72986   0.73118
  Beta virt. eigenvalues --    0.73627   0.74521   0.74914   0.75279   0.75664
  Beta virt. eigenvalues --    0.75962   0.76143   0.76641   0.77353   0.77549
  Beta virt. eigenvalues --    0.78559   0.78774   0.79168   0.80090   0.80652
  Beta virt. eigenvalues --    0.81402   0.81752   0.82193   0.82485   0.83389
  Beta virt. eigenvalues --    0.83653   0.83922   0.84809   0.85071   0.85598
  Beta virt. eigenvalues --    0.86731   0.87655   0.88168   0.88751   0.88852
  Beta virt. eigenvalues --    0.90544   0.91224   0.93009   0.96188   0.96751
  Beta virt. eigenvalues --    0.98306   0.98985   0.99366   1.01568   1.01996
  Beta virt. eigenvalues --    1.03373   1.03806   1.04945   1.07028   1.07951
  Beta virt. eigenvalues --    1.08426   1.08786   1.10741   1.11461   1.12639
  Beta virt. eigenvalues --    1.13075   1.13957   1.14509   1.15749   1.17158
  Beta virt. eigenvalues --    1.17565   1.18880   1.19807   1.20514   1.21355
  Beta virt. eigenvalues --    1.21643   1.22302   1.23481   1.25115   1.25623
  Beta virt. eigenvalues --    1.25763   1.26765   1.27343   1.27846   1.30010
  Beta virt. eigenvalues --    1.30850   1.31384   1.32312   1.33152   1.34670
  Beta virt. eigenvalues --    1.35455   1.36180   1.36672   1.37081   1.39192
  Beta virt. eigenvalues --    1.40275   1.41258   1.42225   1.43401   1.44565
  Beta virt. eigenvalues --    1.45483   1.46665   1.49193   1.50163   1.52923
  Beta virt. eigenvalues --    1.53126   1.54334   1.54849   1.55271   1.55789
  Beta virt. eigenvalues --    1.56363   1.56741   1.58007   1.58424   1.59224
  Beta virt. eigenvalues --    1.59676   1.60162   1.61747   1.62704   1.63808
  Beta virt. eigenvalues --    1.65143   1.65702   1.66292   1.66640   1.67140
  Beta virt. eigenvalues --    1.68260   1.68338   1.68669   1.69035   1.70559
  Beta virt. eigenvalues --    1.71019   1.71804   1.72771   1.73121   1.73392
  Beta virt. eigenvalues --    1.73770   1.75210   1.75447   1.76484   1.76883
  Beta virt. eigenvalues --    1.77592   1.78506   1.79081   1.79358   1.80164
  Beta virt. eigenvalues --    1.80703   1.81345   1.82121   1.82314   1.84476
  Beta virt. eigenvalues --    1.85021   1.86016   1.86738   1.87132   1.88073
  Beta virt. eigenvalues --    1.89131   1.89413   1.90675   1.91024   1.91630
  Beta virt. eigenvalues --    1.92212   1.93035   1.93396   1.94843   1.97488
  Beta virt. eigenvalues --    1.98770   2.00292   2.01667   2.02332   2.03148
  Beta virt. eigenvalues --    2.04784   2.05704   2.06997   2.08211   2.08994
  Beta virt. eigenvalues --    2.10455   2.11066   2.11376   2.12873   2.14048
  Beta virt. eigenvalues --    2.15382   2.15546   2.16452   2.17033   2.17896
  Beta virt. eigenvalues --    2.19125   2.20331   2.21980   2.22727   2.23366
  Beta virt. eigenvalues --    2.24743   2.26478   2.27235   2.27416   2.28597
  Beta virt. eigenvalues --    2.29111   2.29919   2.30957   2.33081   2.33443
  Beta virt. eigenvalues --    2.35409   2.35862   2.36751   2.39179   2.42831
  Beta virt. eigenvalues --    2.43566   2.44663   2.44873   2.46492   2.49258
  Beta virt. eigenvalues --    2.49602   2.50667   2.53191   2.53625   2.54452
  Beta virt. eigenvalues --    2.59086   2.60153   2.60333   2.61625   2.62174
  Beta virt. eigenvalues --    2.62774   2.63823   2.64361   2.64461   2.65170
  Beta virt. eigenvalues --    2.65508   2.65857   2.66713   2.67723   2.68549
  Beta virt. eigenvalues --    2.69093   2.69187   2.71492   2.72702   2.73883
  Beta virt. eigenvalues --    2.74428   2.74593   2.76095   2.76754   2.77230
  Beta virt. eigenvalues --    2.78280   2.79324   2.80248   2.80882   2.81381
  Beta virt. eigenvalues --    2.81455   2.83027   2.84595   2.85567   2.86428
  Beta virt. eigenvalues --    2.88104   2.88552   2.90120   2.90634   2.91335
  Beta virt. eigenvalues --    2.94631   2.95060   2.97278   2.98998   2.99606
  Beta virt. eigenvalues --    3.01343   3.02940   3.03653   3.05783   3.06221
  Beta virt. eigenvalues --    3.08351   3.09200   3.11109   3.13051   3.14658
  Beta virt. eigenvalues --    3.15087   3.15323   3.15842   3.17928   3.19067
  Beta virt. eigenvalues --    3.19602   3.20375   3.20717   3.22126   3.23216
  Beta virt. eigenvalues --    3.26522   3.27025   3.29109   3.30223   3.30421
  Beta virt. eigenvalues --    3.32597   3.33354   3.33942   3.35238   3.36979
  Beta virt. eigenvalues --    3.37421   3.42116   3.42461   3.42881   3.44776
  Beta virt. eigenvalues --    3.46833   3.48158   3.51390   3.52121   3.61027
  Beta virt. eigenvalues --    3.63289   3.73363   3.75692   3.76283   3.76867
  Beta virt. eigenvalues --    3.85101   3.86176   3.88551   3.88566   3.94535
  Beta virt. eigenvalues --    3.94905   3.95262   3.96029   3.98605   3.98854
  Beta virt. eigenvalues --    3.99417   3.99953   4.00626   4.02211   4.02810
  Beta virt. eigenvalues --    4.02900   4.07080   4.08609   4.09309   4.11430
  Beta virt. eigenvalues --    4.12186   4.13411   4.14686   4.16645   4.22573
  Beta virt. eigenvalues --    4.23419   4.25446   4.26725   4.27268   4.34316
  Beta virt. eigenvalues --    4.41724   4.45801   4.47238   4.48027   4.52670
  Beta virt. eigenvalues --    4.54701   4.89652   4.91967   4.99141   5.00574
  Beta virt. eigenvalues --    5.19557   5.20690   5.26798   5.27671   5.29764
  Beta virt. eigenvalues --    5.31396   5.46897   5.48472   5.62300   5.63070
  Beta virt. eigenvalues --    5.64377   5.67200   5.86283   5.86561   5.87794
  Beta virt. eigenvalues --    5.88234   6.13597   6.15164   7.67258   7.70166
  Beta virt. eigenvalues --    7.72619   7.87091   7.93824  10.17804  10.20384
  Beta virt. eigenvalues --   10.28530  10.36827  24.21469  24.23088  24.26088
  Beta virt. eigenvalues --   24.27983  24.29084  24.29210  24.41966  24.42478
  Beta virt. eigenvalues --   24.43123  24.43479  26.49753  26.68086  26.93752
  Beta virt. eigenvalues --   33.05393  36.12057  36.15494  43.77856  43.82510
  Beta virt. eigenvalues --   43.90175  50.49768  50.51046  50.52839  50.54393
  Beta virt. eigenvalues --   50.63625  50.63959 185.56189 217.25786 982.34456
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   19.053741  -3.659851  -0.251952   0.035236   0.066274  -0.082674
     2  C   -3.659851   9.229440  -0.233111  -0.046163  -0.090358   0.077534
     3  C   -0.251952  -0.233111   6.060983   0.403864   0.423363   0.382004
     4  H    0.035236  -0.046163   0.403864   0.570243  -0.015681  -0.048751
     5  H    0.066274  -0.090358   0.423363  -0.015681   0.529792  -0.035894
     6  H   -0.082674   0.077534   0.382004  -0.048751  -0.035894   0.535599
     7  C    0.578770  -0.500106  -0.308819   0.003145  -0.009177  -0.017792
     8  H   -0.163970   0.008839   0.045643  -0.004376   0.002448  -0.003311
     9  H    0.046577   0.057879  -0.015872  -0.001850   0.003736   0.005886
    10  H    0.001970  -0.069082  -0.002443   0.001144  -0.004617   0.003597
    11  C   -6.596445   0.293009   0.435164  -0.000754  -0.012608   0.003923
    12  O    0.129170   0.015510  -0.007885   0.000892   0.000071   0.000843
    13  N   -1.671462  -0.071989   0.098199  -0.006948  -0.012292   0.008424
    14  H   -0.138658  -0.011433   0.023862  -0.000132  -0.000054   0.001035
    15  H    0.044469   0.054731  -0.033034   0.001915  -0.000099   0.000096
    16  Cu  -0.006468   0.001246  -0.099778  -0.006178  -0.005019  -0.004262
    17  H   -0.000156  -0.000008  -0.000004   0.000000   0.000000   0.000000
    18  H   -0.001328   0.000098  -0.000005  -0.000005   0.000000   0.000002
    19  H    0.003376  -0.000129  -0.000015   0.000002   0.000000  -0.000002
    20  C    0.006566  -0.000081  -0.000059  -0.000007   0.000000  -0.000008
    21  C   -0.045522  -0.000721   0.000254   0.000077  -0.000003   0.000013
    22  H    0.000643   0.000103  -0.000008   0.000000  -0.000001   0.000002
    23  C   -0.005830   0.000440   0.000017  -0.000011   0.000000   0.000007
    24  H    0.000564  -0.000182   0.000004  -0.000003   0.000000   0.000001
    25  O   -0.002365  -0.000227  -0.000016  -0.000003  -0.000001   0.000001
    26  C   -0.269008  -0.017736  -0.002668  -0.000834  -0.000176   0.000454
    27  H   -0.000361  -0.000003  -0.000002   0.000000   0.000000   0.000000
    28  N   -0.247840   0.004440   0.002318   0.000406  -0.000076   0.000429
    29  C    0.062168   0.003101   0.002339   0.000747   0.000073  -0.000170
    30  O   -0.044079  -0.002048  -0.000280   0.000094  -0.000028   0.000003
    31  H   -0.002134  -0.000067  -0.000001   0.000004  -0.000003   0.000002
    32  H   -0.000163   0.000026   0.000002   0.000000   0.000000   0.000000
    33  O   -0.009094  -0.001149   0.000197   0.000032  -0.000002   0.000014
    34  O    0.179079  -0.020979  -0.003621  -0.000105  -0.000044   0.000091
    35  Cl  -0.319185  -0.118901   0.021147   0.000084  -0.000617   0.003018
    36  H    0.019710  -0.005541  -0.000930   0.000047  -0.000023   0.000084
    37  H    0.003084  -0.000254   0.000116   0.000003   0.000003   0.000007
    38  H   -0.004740   0.005391  -0.001349   0.000195  -0.000033  -0.000095
    39  H   -0.033302   0.004352   0.000002   0.000041  -0.000033  -0.000006
    40  H   -0.148202   0.620830  -0.079627  -0.011248  -0.012667   0.011122
    41  H    0.458035   0.064367  -0.139526  -0.029583   0.000497   0.005576
    42  O    0.101913   0.021013   0.058054   0.004178   0.003269  -0.018624
    43  H   -0.130384   0.011347  -0.006525   0.000218  -0.000552  -0.000399
    44  H    0.015943  -0.003122   0.000126   0.000150   0.000000  -0.000030
    45  H   -0.028145   0.000964   0.000896   0.000070  -0.000004   0.000056
    46  H   -0.035177  -0.000604   0.000374   0.000022   0.000027  -0.000004
               7          8          9         10         11         12
     1  C    0.578770  -0.163970   0.046577   0.001970  -6.596445   0.129170
     2  C   -0.500106   0.008839   0.057879  -0.069082   0.293009   0.015510
     3  C   -0.308819   0.045643  -0.015872  -0.002443   0.435164  -0.007885
     4  H    0.003145  -0.004376  -0.001850   0.001144  -0.000754   0.000892
     5  H   -0.009177   0.002448   0.003736  -0.004617  -0.012608   0.000071
     6  H   -0.017792  -0.003311   0.005886   0.003597   0.003923   0.000843
     7  C    6.094704   0.337335   0.387980   0.411036  -0.323096  -0.002888
     8  H    0.337335   0.598730  -0.047984  -0.029805   0.110817  -0.001919
     9  H    0.387980  -0.047984   0.510231  -0.019490  -0.095520   0.005066
    10  H    0.411036  -0.029805  -0.019490   0.510272  -0.001976  -0.000612
    11  C   -0.323096   0.110817  -0.095520  -0.001976  10.941140   0.252783
    12  O   -0.002888  -0.001919   0.005066  -0.000612   0.252783   7.933818
    13  N   -0.029053   0.043645  -0.028442   0.008013   1.218527  -0.010391
    14  H   -0.004967   0.007395  -0.001397   0.000146   0.062025   0.004943
    15  H    0.018402  -0.014347   0.001298  -0.000432  -0.041617  -0.008531
    16  Cu   0.081070  -0.005200   0.003294   0.004283  -1.254831   0.083862
    17  H   -0.000012  -0.000009   0.000004   0.000001  -0.000264   0.000042
    18  H   -0.000031   0.000013  -0.000001  -0.000001   0.000835   0.000097
    19  H    0.000018  -0.000026   0.000011   0.000002  -0.002179   0.000020
    20  C    0.000116  -0.000083   0.000021   0.000004  -0.000115  -0.001589
    21  C    0.000417   0.000438  -0.000107   0.000036   0.007354   0.003618
    22  H   -0.000178   0.000050   0.000003  -0.000003  -0.002415  -0.000193
    23  C   -0.000059   0.000172  -0.000065   0.000001  -0.003685  -0.000008
    24  H   -0.000115  -0.000015   0.000000  -0.000010   0.001280   0.000040
    25  O    0.000010  -0.000022  -0.000004   0.000001   0.000141   0.000008
    26  C   -0.003961  -0.002553   0.000221  -0.000503   0.189150  -0.052956
    27  H    0.000004  -0.000002   0.000000   0.000000   0.000193  -0.000082
    28  N    0.002421   0.002924  -0.000925   0.000237   0.085507   0.018931
    29  C    0.002689   0.001455  -0.000175   0.000512  -0.140945   0.017256
    30  O    0.001215  -0.000264  -0.000030   0.000136   0.001896   0.002852
    31  H   -0.000079   0.000017  -0.000007   0.000005  -0.000499   0.000035
    32  H    0.000011   0.000010  -0.000003   0.000001  -0.000022   0.000065
    33  O   -0.000024   0.000067   0.000028  -0.000001   0.008874   0.005083
    34  O    0.006209  -0.000690   0.001260   0.000231  -0.068254  -0.037990
    35  Cl  -0.015121   0.003482  -0.000006  -0.000590   0.424525   0.046461
    36  H    0.000683  -0.000215   0.000144   0.000079  -0.011229   0.004820
    37  H    0.000005   0.000019   0.000010   0.000000   0.000425   0.000953
    38  H   -0.000262  -0.000229  -0.000038  -0.000008  -0.002406  -0.003388
    39  H    0.000395  -0.000779  -0.000257   0.000263   0.008557   0.000556
    40  H   -0.069868  -0.013195   0.008228  -0.001015  -0.054857   0.000327
    41  H    0.007440   0.000228   0.001543  -0.005288  -0.159304  -0.017440
    42  O   -0.027389   0.000272   0.005297   0.000251   0.149219  -0.088111
    43  H    0.006098   0.001091  -0.005100   0.000653   0.121970  -0.004551
    44  H    0.000654  -0.000321   0.000026   0.000014  -0.005886  -0.002353
    45  H   -0.002097   0.000294  -0.000079  -0.000042   0.005405   0.008200
    46  H    0.001280   0.000311  -0.000147   0.000008   0.040982  -0.005193
              13         14         15         16         17         18
     1  C   -1.671462  -0.138658   0.044469  -0.006468  -0.000156  -0.001328
     2  C   -0.071989  -0.011433   0.054731   0.001246  -0.000008   0.000098
     3  C    0.098199   0.023862  -0.033034  -0.099778  -0.000004  -0.000005
     4  H   -0.006948  -0.000132   0.001915  -0.006178   0.000000  -0.000005
     5  H   -0.012292  -0.000054  -0.000099  -0.005019   0.000000   0.000000
     6  H    0.008424   0.001035   0.000096  -0.004262   0.000000   0.000002
     7  C   -0.029053  -0.004967   0.018402   0.081070  -0.000012  -0.000031
     8  H    0.043645   0.007395  -0.014347  -0.005200  -0.000009   0.000013
     9  H   -0.028442  -0.001397   0.001298   0.003294   0.000004  -0.000001
    10  H    0.008013   0.000146  -0.000432   0.004283   0.000001  -0.000001
    11  C    1.218527   0.062025  -0.041617  -1.254831  -0.000264   0.000835
    12  O   -0.010391   0.004943  -0.008531   0.083862   0.000042   0.000097
    13  N    7.441979   0.322132   0.325137  -0.471828   0.000569  -0.000387
    14  H    0.322132   0.365522  -0.035042   0.019613   0.000075   0.000014
    15  H    0.325137  -0.035042   0.401246  -0.048446   0.000055  -0.000101
    16  Cu  -0.471828   0.019613  -0.048446  36.143071  -0.027347  -0.017223
    17  H    0.000569   0.000075   0.000055  -0.027347   0.518627  -0.007353
    18  H   -0.000387   0.000014  -0.000101  -0.017223  -0.007353   0.564048
    19  H    0.001543  -0.000103   0.000134   0.041302   0.010700  -0.047995
    20  C    0.003770  -0.001331   0.000840   0.295548  -0.062053   0.357877
    21  C   -0.014787   0.008834  -0.005660  -0.892288   0.723439  -0.023513
    22  H    0.000342   0.000050  -0.000114   0.035440   0.012767  -0.002166
    23  C   -0.000546   0.001360  -0.000664  -0.086309  -0.108176   0.024970
    24  H   -0.000485  -0.000316   0.000326   0.031560  -0.019815  -0.003807
    25  O    0.000443  -0.000406   0.000453  -0.032814  -0.005842   0.001719
    26  C   -0.124668  -0.039862   0.015859   2.344414  -0.453582   0.011020
    27  H   -0.000062  -0.000013   0.000020   0.003898  -0.014199  -0.017333
    28  N   -0.089376   0.023798  -0.023157  -2.514768   0.065582   0.010633
    29  C   -0.063153   0.044212  -0.014207  -2.753478   0.134889  -0.001258
    30  O   -0.037450   0.001038  -0.004243  -0.028538   0.000463   0.001336
    31  H   -0.000969   0.000695  -0.000135  -0.040102   0.002742  -0.000210
    32  H    0.000245   0.000098  -0.000017  -0.006850   0.000464   0.001197
    33  O   -0.002233   0.000762  -0.000781  -0.168861  -0.002138   0.005508
    34  O   -0.096380  -0.010596   0.006496   0.222314  -0.000595  -0.000187
    35  Cl  -0.006807   0.057411  -0.006208  -1.902012   0.005131   0.001486
    36  H    0.017494   0.001050  -0.002862  -0.014978   0.000109  -0.000099
    37  H   -0.000446   0.000238  -0.000196  -0.030787   0.000229  -0.000272
    38  H    0.006059  -0.003072   0.001995   0.081293   0.000074  -0.000234
    39  H    0.001523   0.000385  -0.001874  -0.009550   0.000290   0.000012
    40  H   -0.044046  -0.006883   0.007048   0.036077   0.000007   0.000000
    41  H   -0.055476  -0.021881   0.005411   0.119580   0.000077   0.000265
    42  O   -0.014003   0.000264  -0.001311  -0.048629   0.000003  -0.000017
    43  H    0.012611   0.000321  -0.000003  -0.007731   0.000004  -0.000017
    44  H   -0.000548  -0.000581   0.001902   0.043971  -0.019187  -0.016506
    45  H    0.002638   0.002772   0.000787   0.181934   0.005485  -0.000176
    46  H   -0.013503   0.000985   0.000394  -0.259608   0.000226   0.002433
              19         20         21         22         23         24
     1  C    0.003376   0.006566  -0.045522   0.000643  -0.005830   0.000564
     2  C   -0.000129  -0.000081  -0.000721   0.000103   0.000440  -0.000182
     3  C   -0.000015  -0.000059   0.000254  -0.000008   0.000017   0.000004
     4  H    0.000002  -0.000007   0.000077   0.000000  -0.000011  -0.000003
     5  H    0.000000   0.000000  -0.000003  -0.000001   0.000000   0.000000
     6  H   -0.000002  -0.000008   0.000013   0.000002   0.000007   0.000001
     7  C    0.000018   0.000116   0.000417  -0.000178  -0.000059  -0.000115
     8  H   -0.000026  -0.000083   0.000438   0.000050   0.000172  -0.000015
     9  H    0.000011   0.000021  -0.000107   0.000003  -0.000065   0.000000
    10  H    0.000002   0.000004   0.000036  -0.000003   0.000001  -0.000010
    11  C   -0.002179  -0.000115   0.007354  -0.002415  -0.003685   0.001280
    12  O    0.000020  -0.001589   0.003618  -0.000193  -0.000008   0.000040
    13  N    0.001543   0.003770  -0.014787   0.000342  -0.000546  -0.000485
    14  H   -0.000103  -0.001331   0.008834   0.000050   0.001360  -0.000316
    15  H    0.000134   0.000840  -0.005660  -0.000114  -0.000664   0.000326
    16  Cu   0.041302   0.295548  -0.892288   0.035440  -0.086309   0.031560
    17  H    0.010700  -0.062053   0.723439   0.012767  -0.108176  -0.019815
    18  H   -0.047995   0.357877  -0.023513  -0.002166   0.024970  -0.003807
    19  H    0.549039   0.388801   0.104529   0.005367  -0.044675  -0.002250
    20  C    0.388801   6.668500  -1.680579  -0.047214  -0.474026   0.035284
    21  C    0.104529  -1.680579  11.768822   0.202637  -0.135731  -0.144420
    22  H    0.005367  -0.047214   0.202637   0.564450   0.347191  -0.057797
    23  C   -0.044675  -0.474026  -0.135731   0.347191   6.323669   0.377701
    24  H   -0.002250   0.035284  -0.144420  -0.057797   0.377701   0.575429
    25  O   -0.000732   0.035367   0.004885  -0.001158  -0.051717   0.007232
    26  C   -0.137351   1.597643  -6.989251  -0.189920  -0.380398   0.284918
    27  H   -0.040180   0.440566  -0.117415   0.003941  -0.011997   0.002868
    28  N    0.028999  -0.154797   0.888699  -0.003424  -0.011533  -0.069913
    29  C   -0.016616  -0.613784   1.899922   0.004866   0.442829  -0.170830
    30  O   -0.000837   0.006789   0.029480  -0.000988  -0.019321  -0.001313
    31  H   -0.000241  -0.017020   0.043597   0.001298   0.023922  -0.006642
    32  H    0.008287  -0.023690  -0.013710  -0.026511   0.423267  -0.020084
    33  O   -0.004656   0.000081  -0.051582  -0.002121   0.009718  -0.000055
    34  O    0.000540   0.004140  -0.051462  -0.001670   0.007087   0.002782
    35  Cl  -0.001924  -0.016313   0.014697  -0.002482  -0.008200  -0.003013
    36  H    0.000471  -0.001304   0.006024  -0.000195   0.000091   0.000375
    37  H   -0.000930  -0.004975   0.008184   0.000089   0.000664  -0.000036
    38  H    0.000864   0.000628   0.004400   0.000616  -0.004286  -0.000231
    39  H    0.000061  -0.000649   0.007170  -0.000359  -0.001001  -0.002191
    40  H    0.000002   0.000001  -0.000211  -0.000002  -0.000135   0.000026
    41  H    0.000087   0.000866  -0.006617   0.000056   0.000405   0.000110
    42  O    0.000073   0.000023  -0.000165  -0.000028  -0.000036  -0.000008
    43  H    0.000038   0.000116  -0.000105  -0.000055  -0.000162   0.000005
    44  H    0.000706  -0.045078   0.078560  -0.000418   0.012291   0.009470
    45  H   -0.008132  -0.049461   0.151789   0.016576   0.029110  -0.001674
    46  H   -0.009389   0.045510  -0.055815  -0.016229  -0.038530  -0.000915
              25         26         27         28         29         30
     1  C   -0.002365  -0.269008  -0.000361  -0.247840   0.062168  -0.044079
     2  C   -0.000227  -0.017736  -0.000003   0.004440   0.003101  -0.002048
     3  C   -0.000016  -0.002668  -0.000002   0.002318   0.002339  -0.000280
     4  H   -0.000003  -0.000834   0.000000   0.000406   0.000747   0.000094
     5  H   -0.000001  -0.000176   0.000000  -0.000076   0.000073  -0.000028
     6  H    0.000001   0.000454   0.000000   0.000429  -0.000170   0.000003
     7  C    0.000010  -0.003961   0.000004   0.002421   0.002689   0.001215
     8  H   -0.000022  -0.002553  -0.000002   0.002924   0.001455  -0.000264
     9  H   -0.000004   0.000221   0.000000  -0.000925  -0.000175  -0.000030
    10  H    0.000001  -0.000503   0.000000   0.000237   0.000512   0.000136
    11  C    0.000141   0.189150   0.000193   0.085507  -0.140945   0.001896
    12  O    0.000008  -0.052956  -0.000082   0.018931   0.017256   0.002852
    13  N    0.000443  -0.124668  -0.000062  -0.089376  -0.063153  -0.037450
    14  H   -0.000406  -0.039862  -0.000013   0.023798   0.044212   0.001038
    15  H    0.000453   0.015859   0.000020  -0.023157  -0.014207  -0.004243
    16  Cu  -0.032814   2.344414   0.003898  -2.514768  -2.753478  -0.028538
    17  H   -0.005842  -0.453582  -0.014199   0.065582   0.134889   0.000463
    18  H    0.001719   0.011020  -0.017333   0.010633  -0.001258   0.001336
    19  H   -0.000732  -0.137351  -0.040180   0.028999  -0.016616  -0.000837
    20  C    0.035367   1.597643   0.440566  -0.154797  -0.613784   0.006789
    21  C    0.004885  -6.989251  -0.117415   0.888699   1.899922   0.029480
    22  H   -0.001158  -0.189920   0.003941  -0.003424   0.004866  -0.000988
    23  C   -0.051717  -0.380398  -0.011997  -0.011533   0.442829  -0.019321
    24  H    0.007232   0.284918   0.002868  -0.069913  -0.170830  -0.001313
    25  O    7.772483   0.315809   0.001173  -0.019365  -0.007216  -0.082821
    26  C    0.315809  24.587214   0.103689  -4.244314  -9.373897   0.015143
    27  H    0.001173   0.103689   0.526344  -0.019898  -0.023358   0.000054
    28  N   -0.019365  -4.244314  -0.019898   9.576249   2.502989   0.127994
    29  C   -0.007216  -9.373897  -0.023358   2.502989  12.576621   0.363331
    30  O   -0.082821   0.015143   0.000054   0.127994   0.363331   7.951067
    31  H    0.238786  -0.246124  -0.000304   0.022646   0.215024  -0.010941
    32  H   -0.000301  -0.122133  -0.008640   0.037889   0.052651  -0.000371
    33  O    0.000054   0.017440  -0.001488   0.172009   0.066796   0.001994
    34  O    0.000583   0.141136  -0.000057  -0.198631  -0.063334  -0.042972
    35  Cl  -0.003147  -0.506418  -0.001730   0.658511   0.596846   0.034106
    36  H    0.000133  -0.016223  -0.000039   0.006596   0.006078   0.000844
    37  H   -0.000070  -0.016732  -0.000446   0.016684   0.009075   0.000137
    38  H    0.000323   0.019519   0.000678  -0.041615  -0.045737  -0.000581
    39  H    0.000042  -0.003026  -0.000020   0.023504   0.002868   0.004888
    40  H    0.000028   0.003612   0.000000   0.000640  -0.002611   0.000457
    41  H    0.000254   0.026422  -0.000006  -0.024111  -0.022079  -0.003588
    42  O    0.000001  -0.004054  -0.000002  -0.000119   0.000882   0.000100
    43  H    0.000000  -0.000311   0.000004  -0.000144  -0.000868  -0.000029
    44  H   -0.009960   0.447584  -0.000056  -0.142484  -0.097518  -0.012768
    45  H    0.000398  -0.135587  -0.001358   0.082343  -0.008464   0.000044
    46  H    0.001231   0.147477   0.000983   0.390570   0.043337   0.007115
              31         32         33         34         35         36
     1  C   -0.002134  -0.000163  -0.009094   0.179079  -0.319185   0.019710
     2  C   -0.000067   0.000026  -0.001149  -0.020979  -0.118901  -0.005541
     3  C   -0.000001   0.000002   0.000197  -0.003621   0.021147  -0.000930
     4  H    0.000004   0.000000   0.000032  -0.000105   0.000084   0.000047
     5  H   -0.000003   0.000000  -0.000002  -0.000044  -0.000617  -0.000023
     6  H    0.000002   0.000000   0.000014   0.000091   0.003018   0.000084
     7  C   -0.000079   0.000011  -0.000024   0.006209  -0.015121   0.000683
     8  H    0.000017   0.000010   0.000067  -0.000690   0.003482  -0.000215
     9  H   -0.000007  -0.000003   0.000028   0.001260  -0.000006   0.000144
    10  H    0.000005   0.000001  -0.000001   0.000231  -0.000590   0.000079
    11  C   -0.000499  -0.000022   0.008874  -0.068254   0.424525  -0.011229
    12  O    0.000035   0.000065   0.005083  -0.037990   0.046461   0.004820
    13  N   -0.000969   0.000245  -0.002233  -0.096380  -0.006807   0.017494
    14  H    0.000695   0.000098   0.000762  -0.010596   0.057411   0.001050
    15  H   -0.000135  -0.000017  -0.000781   0.006496  -0.006208  -0.002862
    16  Cu  -0.040102  -0.006850  -0.168861   0.222314  -1.902012  -0.014978
    17  H    0.002742   0.000464  -0.002138  -0.000595   0.005131   0.000109
    18  H   -0.000210   0.001197   0.005508  -0.000187   0.001486  -0.000099
    19  H   -0.000241   0.008287  -0.004656   0.000540  -0.001924   0.000471
    20  C   -0.017020  -0.023690   0.000081   0.004140  -0.016313  -0.001304
    21  C    0.043597  -0.013710  -0.051582  -0.051462   0.014697   0.006024
    22  H    0.001298  -0.026511  -0.002121  -0.001670  -0.002482  -0.000195
    23  C    0.023922   0.423267   0.009718   0.007087  -0.008200   0.000091
    24  H   -0.006642  -0.020084  -0.000055   0.002782  -0.003013   0.000375
    25  O    0.238786  -0.000301   0.000054   0.000583  -0.003147   0.000133
    26  C   -0.246124  -0.122133   0.017440   0.141136  -0.506418  -0.016223
    27  H   -0.000304  -0.008640  -0.001488  -0.000057  -0.001730  -0.000039
    28  N    0.022646   0.037889   0.172009  -0.198631   0.658511   0.006596
    29  C    0.215024   0.052651   0.066796  -0.063334   0.596846   0.006078
    30  O   -0.010941  -0.000371   0.001994  -0.042972   0.034106   0.000844
    31  H    0.404333   0.000835   0.000233  -0.000243   0.003523   0.000142
    32  H    0.000835   0.506850   0.000368  -0.000409   0.000691   0.000145
    33  O    0.000233   0.000368   7.875702  -0.000748   0.051689  -0.000261
    34  O   -0.000243  -0.000409  -0.000748   7.831672  -0.017427   0.304792
    35  Cl   0.003523   0.000691   0.051689  -0.017427  18.792390   0.000492
    36  H    0.000142   0.000145  -0.000261   0.304792   0.000492   0.372881
    37  H    0.000035   0.000037   0.329892  -0.000071   0.012543   0.000047
    38  H   -0.000186  -0.000019   0.337462   0.000550   0.000002   0.000111
    39  H    0.000269   0.000412  -0.000070   0.298912   0.001061  -0.026579
    40  H   -0.000007  -0.000005  -0.000004   0.002237  -0.003388   0.000075
    41  H   -0.000111  -0.000027  -0.001311   0.006611  -0.010283  -0.000213
    42  O    0.000000   0.000001  -0.000022  -0.000008  -0.000387   0.000383
    43  H   -0.000008   0.000002   0.000134  -0.000130   0.000070   0.000036
    44  H    0.001832  -0.004605  -0.017097   0.004827   0.003364   0.000404
    45  H    0.001017  -0.000816  -0.076415  -0.006693  -0.010095  -0.000492
    46  H   -0.000516   0.000467   0.012854  -0.000233   0.045819  -0.002593
              37         38         39         40         41         42
     1  C    0.003084  -0.004740  -0.033302  -0.148202   0.458035   0.101913
     2  C   -0.000254   0.005391   0.004352   0.620830   0.064367   0.021013
     3  C    0.000116  -0.001349   0.000002  -0.079627  -0.139526   0.058054
     4  H    0.000003   0.000195   0.000041  -0.011248  -0.029583   0.004178
     5  H    0.000003  -0.000033  -0.000033  -0.012667   0.000497   0.003269
     6  H    0.000007  -0.000095  -0.000006   0.011122   0.005576  -0.018624
     7  C    0.000005  -0.000262   0.000395  -0.069868   0.007440  -0.027389
     8  H    0.000019  -0.000229  -0.000779  -0.013195   0.000228   0.000272
     9  H    0.000010  -0.000038  -0.000257   0.008228   0.001543   0.005297
    10  H    0.000000  -0.000008   0.000263  -0.001015  -0.005288   0.000251
    11  C    0.000425  -0.002406   0.008557  -0.054857  -0.159304   0.149219
    12  O    0.000953  -0.003388   0.000556   0.000327  -0.017440  -0.088111
    13  N   -0.000446   0.006059   0.001523  -0.044046  -0.055476  -0.014003
    14  H    0.000238  -0.003072   0.000385  -0.006883  -0.021881   0.000264
    15  H   -0.000196   0.001995  -0.001874   0.007048   0.005411  -0.001311
    16  Cu  -0.030787   0.081293  -0.009550   0.036077   0.119580  -0.048629
    17  H    0.000229   0.000074   0.000290   0.000007   0.000077   0.000003
    18  H   -0.000272  -0.000234   0.000012   0.000000   0.000265  -0.000017
    19  H   -0.000930   0.000864   0.000061   0.000002   0.000087   0.000073
    20  C   -0.004975   0.000628  -0.000649   0.000001   0.000866   0.000023
    21  C    0.008184   0.004400   0.007170  -0.000211  -0.006617  -0.000165
    22  H    0.000089   0.000616  -0.000359  -0.000002   0.000056  -0.000028
    23  C    0.000664  -0.004286  -0.001001  -0.000135   0.000405  -0.000036
    24  H   -0.000036  -0.000231  -0.002191   0.000026   0.000110  -0.000008
    25  O   -0.000070   0.000323   0.000042   0.000028   0.000254   0.000001
    26  C   -0.016732   0.019519  -0.003026   0.003612   0.026422  -0.004054
    27  H   -0.000446   0.000678  -0.000020   0.000000  -0.000006  -0.000002
    28  N    0.016684  -0.041615   0.023504   0.000640  -0.024111  -0.000119
    29  C    0.009075  -0.045737   0.002868  -0.002611  -0.022079   0.000882
    30  O    0.000137  -0.000581   0.004888   0.000457  -0.003588   0.000100
    31  H    0.000035  -0.000186   0.000269  -0.000007  -0.000111   0.000000
    32  H    0.000037  -0.000019   0.000412  -0.000005  -0.000027   0.000001
    33  O    0.329892   0.337462  -0.000070  -0.000004  -0.001311  -0.000022
    34  O   -0.000071   0.000550   0.298912   0.002237   0.006611  -0.000008
    35  Cl   0.012543   0.000002   0.001061  -0.003388  -0.010283  -0.000387
    36  H    0.000047   0.000111  -0.026579   0.000075  -0.000213   0.000383
    37  H    0.406406  -0.030228  -0.000022  -0.000009  -0.000505   0.000072
    38  H   -0.030228   0.403147   0.000180   0.000276   0.001711   0.000231
    39  H   -0.000022   0.000180   0.369874  -0.000082  -0.001024   0.000080
    40  H   -0.000009   0.000276  -0.000082   0.540504   0.007145  -0.000322
    41  H   -0.000505   0.001711  -0.001024   0.007145   0.546953  -0.023878
    42  O    0.000072   0.000231   0.000080  -0.000322  -0.023878   7.817643
    43  H   -0.000002   0.000080   0.000105  -0.001322   0.003040   0.236704
    44  H   -0.001443   0.001499  -0.000301   0.000090  -0.004448  -0.000016
    45  H    0.004023   0.016179   0.000752  -0.000196  -0.001881  -0.001102
    46  H   -0.000845  -0.003605   0.002262   0.000046  -0.000687   0.000257
              43         44         45         46
     1  C   -0.130384   0.015943  -0.028145  -0.035177
     2  C    0.011347  -0.003122   0.000964  -0.000604
     3  C   -0.006525   0.000126   0.000896   0.000374
     4  H    0.000218   0.000150   0.000070   0.000022
     5  H   -0.000552   0.000000  -0.000004   0.000027
     6  H   -0.000399  -0.000030   0.000056  -0.000004
     7  C    0.006098   0.000654  -0.002097   0.001280
     8  H    0.001091  -0.000321   0.000294   0.000311
     9  H   -0.005100   0.000026  -0.000079  -0.000147
    10  H    0.000653   0.000014  -0.000042   0.000008
    11  C    0.121970  -0.005886   0.005405   0.040982
    12  O   -0.004551  -0.002353   0.008200  -0.005193
    13  N    0.012611  -0.000548   0.002638  -0.013503
    14  H    0.000321  -0.000581   0.002772   0.000985
    15  H   -0.000003   0.001902   0.000787   0.000394
    16  Cu  -0.007731   0.043971   0.181934  -0.259608
    17  H    0.000004  -0.019187   0.005485   0.000226
    18  H   -0.000017  -0.016506  -0.000176   0.002433
    19  H    0.000038   0.000706  -0.008132  -0.009389
    20  C    0.000116  -0.045078  -0.049461   0.045510
    21  C   -0.000105   0.078560   0.151789  -0.055815
    22  H   -0.000055  -0.000418   0.016576  -0.016229
    23  C   -0.000162   0.012291   0.029110  -0.038530
    24  H    0.000005   0.009470  -0.001674  -0.000915
    25  O    0.000000  -0.009960   0.000398   0.001231
    26  C   -0.000311   0.447584  -0.135587   0.147477
    27  H    0.000004  -0.000056  -0.001358   0.000983
    28  N   -0.000144  -0.142484   0.082343   0.390570
    29  C   -0.000868  -0.097518  -0.008464   0.043337
    30  O   -0.000029  -0.012768   0.000044   0.007115
    31  H   -0.000008   0.001832   0.001017  -0.000516
    32  H    0.000002  -0.004605  -0.000816   0.000467
    33  O    0.000134  -0.017097  -0.076415   0.012854
    34  O   -0.000130   0.004827  -0.006693  -0.000233
    35  Cl   0.000070   0.003364  -0.010095   0.045819
    36  H    0.000036   0.000404  -0.000492  -0.002593
    37  H   -0.000002  -0.001443   0.004023  -0.000845
    38  H    0.000080   0.001499   0.016179  -0.003605
    39  H    0.000105  -0.000301   0.000752   0.002262
    40  H   -0.001322   0.000090  -0.000196   0.000046
    41  H    0.003040  -0.004448  -0.001881  -0.000687
    42  O    0.236704  -0.000016  -0.001102   0.000257
    43  H    0.395277   0.000045  -0.000835   0.000655
    44  H    0.000045   0.479682   0.016634  -0.014574
    45  H   -0.000835   0.016634   0.465475  -0.081155
    46  H    0.000655  -0.014574  -0.081155   0.470038
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.007960  -0.112866   0.036873   0.002887  -0.003231   0.001557
     2  C   -0.112866   0.101695  -0.016855  -0.001973   0.003367  -0.000948
     3  C    0.036873  -0.016855  -0.003016   0.000193  -0.000845  -0.000015
     4  H    0.002887  -0.001973   0.000193  -0.000019  -0.000136   0.000033
     5  H   -0.003231   0.003367  -0.000845  -0.000136   0.000545  -0.000044
     6  H    0.001557  -0.000948  -0.000015   0.000033  -0.000044  -0.000007
     7  C   -0.016789  -0.003359   0.007943   0.000245  -0.000374   0.000195
     8  H    0.005511  -0.002324  -0.000683  -0.000002  -0.000013  -0.000007
     9  H    0.000036  -0.000365   0.000246   0.000015   0.000005   0.000015
    10  H    0.000287  -0.000042  -0.000082  -0.000005  -0.000058  -0.000014
    11  C    0.098870   0.036345  -0.024173  -0.001351   0.000922  -0.000852
    12  O    0.003897  -0.006261   0.000830   0.000090  -0.000037   0.000047
    13  N    0.012967   0.004577  -0.003041  -0.000292  -0.000071  -0.000099
    14  H    0.015918  -0.008599   0.000460   0.000129  -0.000110   0.000041
    15  H   -0.005975   0.002398   0.000011  -0.000025   0.000020  -0.000022
    16  Cu  -0.067235   0.022100  -0.000168  -0.000239   0.000056  -0.000020
    17  H    0.000021  -0.000022   0.000001   0.000000   0.000000   0.000000
    18  H   -0.000033  -0.000004   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000024   0.000012  -0.000001   0.000000   0.000000   0.000000
    20  C   -0.000580   0.000032   0.000002   0.000000   0.000000   0.000000
    21  C    0.003228  -0.000104  -0.000023  -0.000002   0.000000   0.000000
    22  H   -0.000116  -0.000013   0.000001   0.000000   0.000000   0.000000
    23  C   -0.000085   0.000044  -0.000003   0.000000   0.000000   0.000000
    24  H   -0.000070   0.000028  -0.000001   0.000000   0.000000   0.000000
    25  O   -0.000166  -0.000012   0.000001   0.000000   0.000000   0.000000
    26  C   -0.024694   0.003128   0.000052  -0.000034   0.000009  -0.000004
    27  H    0.000009   0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.029538  -0.001925  -0.000136   0.000012  -0.000003   0.000007
    29  C    0.024007  -0.003039  -0.000112   0.000024  -0.000009   0.000004
    30  O    0.000589  -0.001201   0.000072   0.000012  -0.000004   0.000003
    31  H    0.000199  -0.000034  -0.000001   0.000000   0.000000   0.000000
    32  H    0.000024  -0.000003   0.000000   0.000000   0.000000   0.000000
    33  O    0.001219  -0.000184   0.000000   0.000004  -0.000001   0.000002
    34  O   -0.009373  -0.001950   0.000414   0.000025  -0.000013   0.000015
    35  Cl   0.036976  -0.022128   0.001305   0.000344  -0.000124   0.000134
    36  H    0.000674   0.000090   0.000006  -0.000001   0.000000   0.000000
    37  H    0.000180  -0.000071   0.000004   0.000002   0.000000   0.000001
    38  H   -0.001346   0.000911  -0.000076  -0.000023   0.000006  -0.000010
    39  H    0.000625  -0.000019   0.000007   0.000000   0.000000   0.000000
    40  H   -0.005071   0.004521   0.000027   0.000012   0.000155  -0.000011
    41  H   -0.024685   0.007595   0.001376   0.000061   0.000176  -0.000050
    42  O    0.000862  -0.003136   0.000607   0.000047  -0.000018   0.000066
    43  H    0.000286   0.001448  -0.000449  -0.000040   0.000023  -0.000051
    44  H   -0.001084   0.000350  -0.000013  -0.000007   0.000001  -0.000001
    45  H   -0.000408  -0.000451   0.000038   0.000004  -0.000002   0.000005
    46  H    0.002980  -0.000257  -0.000026   0.000002  -0.000001   0.000000
               7          8          9         10         11         12
     1  C   -0.016789   0.005511   0.000036   0.000287   0.098870   0.003897
     2  C   -0.003359  -0.002324  -0.000365  -0.000042   0.036345  -0.006261
     3  C    0.007943  -0.000683   0.000246  -0.000082  -0.024173   0.000830
     4  H    0.000245  -0.000002   0.000015  -0.000005  -0.001351   0.000090
     5  H   -0.000374  -0.000013   0.000005  -0.000058   0.000922  -0.000037
     6  H    0.000195  -0.000007   0.000015  -0.000014  -0.000852   0.000047
     7  C   -0.009579   0.001835  -0.000051   0.000049   0.020480  -0.000248
     8  H    0.001835  -0.000346   0.000076  -0.000092  -0.004082   0.000167
     9  H   -0.000051   0.000076  -0.000066   0.000013   0.000373  -0.000005
    10  H    0.000049  -0.000092   0.000013   0.000082  -0.000408   0.000035
    11  C    0.020480  -0.004082   0.000373  -0.000408  -0.134870   0.001000
    12  O   -0.000248   0.000167  -0.000005   0.000035   0.001000   0.008593
    13  N    0.005819  -0.001454   0.000112   0.000063  -0.029992  -0.004682
    14  H    0.001019   0.000004   0.000025   0.000004  -0.007426   0.000960
    15  H   -0.000554  -0.000003  -0.000020   0.000070   0.003214  -0.000263
    16  Cu  -0.004127   0.000439  -0.000266   0.000031   0.059637  -0.016384
    17  H    0.000002   0.000001   0.000000   0.000000  -0.000055   0.000030
    18  H   -0.000001   0.000000   0.000000   0.000000   0.000035   0.000008
    19  H    0.000001  -0.000001   0.000000   0.000000  -0.000013  -0.000021
    20  C   -0.000009   0.000004   0.000000   0.000000   0.000566  -0.000034
    21  C    0.000069  -0.000031   0.000000   0.000001  -0.002827  -0.000067
    22  H   -0.000003   0.000005   0.000000   0.000000   0.000078   0.000041
    23  C   -0.000002  -0.000005   0.000001   0.000000   0.000118  -0.000142
    24  H   -0.000003  -0.000002   0.000000   0.000000   0.000065  -0.000028
    25  O   -0.000001   0.000001   0.000000   0.000000   0.000064   0.000004
    26  C   -0.000888   0.000202   0.000000  -0.000023   0.020720  -0.003666
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000010  -0.000003
    28  N    0.000627  -0.000101  -0.000005  -0.000004  -0.021207   0.001053
    29  C    0.000797  -0.000155   0.000002   0.000012  -0.018114   0.002564
    30  O   -0.000041   0.000049   0.000000   0.000004  -0.000234   0.000345
    31  H    0.000009  -0.000003   0.000000   0.000000  -0.000137   0.000014
    32  H    0.000001   0.000000   0.000000   0.000000  -0.000027   0.000002
    33  O    0.000017   0.000000   0.000000   0.000000  -0.001324   0.000365
    34  O   -0.000647   0.000318  -0.000043   0.000049   0.006356   0.004290
    35  Cl   0.001109   0.000225   0.000016   0.000008  -0.023864   0.011839
    36  H    0.000011  -0.000059   0.000015  -0.000007  -0.000394  -0.000301
    37  H    0.000004   0.000001   0.000000   0.000000  -0.000163   0.000101
    38  H   -0.000034  -0.000010   0.000000  -0.000001   0.000994  -0.001017
    39  H   -0.000010  -0.000006   0.000001  -0.000002  -0.000207  -0.000057
    40  H   -0.001021   0.000158  -0.000067  -0.000007   0.002963  -0.000134
    41  H   -0.002532   0.000219  -0.000098   0.000036   0.019162  -0.001574
    42  O   -0.000130   0.000056  -0.000008   0.000038   0.001232   0.000539
    43  H    0.000222  -0.000066   0.000012  -0.000003  -0.001777   0.000008
    44  H   -0.000035  -0.000003   0.000002  -0.000001   0.001067  -0.000308
    45  H   -0.000011   0.000021   0.000001  -0.000001   0.000420   0.000387
    46  H    0.000117  -0.000028  -0.000003   0.000002  -0.002196  -0.000032
              13         14         15         16         17         18
     1  C    0.012967   0.015918  -0.005975  -0.067235   0.000021  -0.000033
     2  C    0.004577  -0.008599   0.002398   0.022100  -0.000022  -0.000004
     3  C   -0.003041   0.000460   0.000011  -0.000168   0.000001   0.000000
     4  H   -0.000292   0.000129  -0.000025  -0.000239   0.000000   0.000000
     5  H   -0.000071  -0.000110   0.000020   0.000056   0.000000   0.000000
     6  H   -0.000099   0.000041  -0.000022  -0.000020   0.000000   0.000000
     7  C    0.005819   0.001019  -0.000554  -0.004127   0.000002  -0.000001
     8  H   -0.001454   0.000004  -0.000003   0.000439   0.000001   0.000000
     9  H    0.000112   0.000025  -0.000020  -0.000266   0.000000   0.000000
    10  H    0.000063   0.000004   0.000070   0.000031   0.000000   0.000000
    11  C   -0.029992  -0.007426   0.003214   0.059637  -0.000055   0.000035
    12  O   -0.004682   0.000960  -0.000263  -0.016384   0.000030   0.000008
    13  N    0.084958  -0.004672   0.001259   0.026225  -0.000014   0.000027
    14  H   -0.004672  -0.000700  -0.000054  -0.008751   0.000039   0.000005
    15  H    0.001259  -0.000054  -0.002025   0.001129  -0.000007  -0.000003
    16  Cu   0.026225  -0.008751   0.001129   0.877728  -0.000830  -0.000363
    17  H   -0.000014   0.000039  -0.000007  -0.000830   0.002008  -0.000024
    18  H    0.000027   0.000005  -0.000003  -0.000363  -0.000024  -0.000001
    19  H   -0.000054  -0.000008   0.000002  -0.000416  -0.000011   0.000037
    20  C    0.000016  -0.000004  -0.000036  -0.011876   0.000083   0.000017
    21  C    0.000054  -0.000199   0.000268   0.059969  -0.002765  -0.000074
    22  H   -0.000033   0.000018  -0.000025  -0.002324   0.000218   0.000017
    23  C    0.000017  -0.000072   0.000026   0.000896  -0.001937   0.000144
    24  H   -0.000042  -0.000029   0.000004  -0.000186  -0.000240   0.000013
    25  O    0.000005   0.000090  -0.000014  -0.002337   0.000129  -0.000011
    26  C    0.009726  -0.000819  -0.001244  -0.102361   0.000857   0.000077
    27  H   -0.000002  -0.000001   0.000001   0.000291  -0.000065  -0.000023
    28  N   -0.001539  -0.000392   0.000655   0.071438   0.001351  -0.000110
    29  C   -0.005373   0.000822   0.000976   0.075581   0.001275   0.000007
    30  O   -0.001026   0.001173  -0.000318  -0.017805   0.000189   0.000015
    31  H   -0.000044   0.000009   0.000024   0.001110   0.000021   0.000000
    32  H    0.000006   0.000002   0.000004   0.000835   0.000094  -0.000022
    33  O   -0.000191   0.000052  -0.000011  -0.002304   0.000047   0.000020
    34  O   -0.002323   0.001518  -0.000317  -0.037720   0.000145  -0.000009
    35  Cl  -0.023935   0.007645  -0.001732  -0.137464   0.000883   0.000138
    36  H   -0.000422  -0.000052   0.000077   0.001543   0.000004   0.000000
    37  H   -0.000036   0.000023  -0.000006  -0.000980   0.000046   0.000014
    38  H    0.000409  -0.000277   0.000066   0.011523  -0.000186  -0.000026
    39  H    0.000056  -0.000054   0.000042   0.002347  -0.000014  -0.000001
    40  H    0.000806  -0.000369   0.000046  -0.000842  -0.000001   0.000000
    41  H    0.006501  -0.000721  -0.000097   0.002872  -0.000015  -0.000008
    42  O    0.000194   0.000171  -0.000033  -0.002305   0.000001   0.000000
    43  H   -0.000249  -0.000070   0.000060   0.001062   0.000000   0.000000
    44  H    0.000173  -0.000231   0.000016   0.000713  -0.000679   0.000029
    45  H   -0.000390   0.000160  -0.000108  -0.010744   0.000268   0.000099
    46  H    0.000254  -0.000062   0.000107   0.010708  -0.000187  -0.000034
              19         20         21         22         23         24
     1  C   -0.000024  -0.000580   0.003228  -0.000116  -0.000085  -0.000070
     2  C    0.000012   0.000032  -0.000104  -0.000013   0.000044   0.000028
     3  C   -0.000001   0.000002  -0.000023   0.000001  -0.000003  -0.000001
     4  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C    0.000001  -0.000009   0.000069  -0.000003  -0.000002  -0.000003
     8  H   -0.000001   0.000004  -0.000031   0.000005  -0.000005  -0.000002
     9  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    10  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    11  C   -0.000013   0.000566  -0.002827   0.000078   0.000118   0.000065
    12  O   -0.000021  -0.000034  -0.000067   0.000041  -0.000142  -0.000028
    13  N   -0.000054   0.000016   0.000054  -0.000033   0.000017  -0.000042
    14  H   -0.000008  -0.000004  -0.000199   0.000018  -0.000072  -0.000029
    15  H    0.000002  -0.000036   0.000268  -0.000025   0.000026   0.000004
    16  Cu  -0.000416  -0.011876   0.059969  -0.002324   0.000896  -0.000186
    17  H   -0.000011   0.000083  -0.002765   0.000218  -0.001937  -0.000240
    18  H    0.000037   0.000017  -0.000074   0.000017   0.000144   0.000013
    19  H   -0.000211  -0.000213   0.001088  -0.000084  -0.000057  -0.000032
    20  C   -0.000213  -0.005432   0.020255  -0.000593   0.000097  -0.000204
    21  C    0.001088   0.020255  -0.065588   0.001720   0.001569   0.001015
    22  H   -0.000084  -0.000593   0.001720   0.000038  -0.000806  -0.000130
    23  C   -0.000057   0.000097   0.001569  -0.000806   0.005962   0.000550
    24  H   -0.000032  -0.000204   0.001015  -0.000130   0.000550   0.000002
    25  O    0.000005  -0.000241   0.001432  -0.000002  -0.000210  -0.000151
    26  C   -0.001213  -0.030300   0.130406  -0.003070   0.004528  -0.000821
    27  H    0.000040   0.000154  -0.000463   0.000004   0.000157   0.000020
    28  N    0.000584   0.009297  -0.046980   0.001915  -0.005250   0.000154
    29  C    0.000709   0.018431  -0.091470   0.002483  -0.005035   0.000382
    30  O   -0.000010   0.000005  -0.000985   0.000111  -0.000399  -0.000130
    31  H    0.000009   0.000226  -0.001520   0.000038  -0.000066   0.000025
    32  H    0.000062   0.000555  -0.001727   0.000114  -0.000253   0.000053
    33  O   -0.000024   0.000230  -0.001165   0.000032  -0.000080  -0.000005
    34  O   -0.000002  -0.000428   0.002576   0.000023  -0.000411  -0.000220
    35  Cl  -0.000184   0.000271  -0.007607   0.000342  -0.001508  -0.000257
    36  H   -0.000004  -0.000017  -0.000034   0.000004  -0.000003   0.000002
    37  H   -0.000027   0.000023  -0.000377   0.000017  -0.000086  -0.000007
    38  H    0.000077   0.000185   0.000630  -0.000049   0.000329   0.000032
    39  H    0.000007   0.000056  -0.000493   0.000004   0.000046   0.000068
    40  H    0.000001   0.000001  -0.000004   0.000000   0.000003   0.000003
    41  H    0.000009  -0.000034   0.000264  -0.000010   0.000033   0.000011
    42  O   -0.000001  -0.000004   0.000014   0.000000  -0.000003  -0.000001
    43  H    0.000001   0.000006  -0.000020   0.000000   0.000001   0.000000
    44  H   -0.000062  -0.001033   0.005847  -0.000238   0.000746   0.000058
    45  H   -0.000193  -0.000900   0.001933   0.000071  -0.000535  -0.000094
    46  H    0.000211   0.001955  -0.006951   0.000278   0.000540   0.000176
              25         26         27         28         29         30
     1  C   -0.000166  -0.024694   0.000009   0.029538   0.024007   0.000589
     2  C   -0.000012   0.003128   0.000001  -0.001925  -0.003039  -0.001201
     3  C    0.000001   0.000052   0.000000  -0.000136  -0.000112   0.000072
     4  H    0.000000  -0.000034   0.000000   0.000012   0.000024   0.000012
     5  H    0.000000   0.000009   0.000000  -0.000003  -0.000009  -0.000004
     6  H    0.000000  -0.000004   0.000000   0.000007   0.000004   0.000003
     7  C   -0.000001  -0.000888   0.000000   0.000627   0.000797  -0.000041
     8  H    0.000001   0.000202   0.000000  -0.000101  -0.000155   0.000049
     9  H    0.000000   0.000000   0.000000  -0.000005   0.000002   0.000000
    10  H    0.000000  -0.000023   0.000000  -0.000004   0.000012   0.000004
    11  C    0.000064   0.020720  -0.000010  -0.021207  -0.018114  -0.000234
    12  O    0.000004  -0.003666  -0.000003   0.001053   0.002564   0.000345
    13  N    0.000005   0.009726  -0.000002  -0.001539  -0.005373  -0.001026
    14  H    0.000090  -0.000819  -0.000001  -0.000392   0.000822   0.001173
    15  H   -0.000014  -0.001244   0.000001   0.000655   0.000976  -0.000318
    16  Cu  -0.002337  -0.102361   0.000291   0.071438   0.075581  -0.017805
    17  H    0.000129   0.000857  -0.000065   0.001351   0.001275   0.000189
    18  H   -0.000011   0.000077  -0.000023  -0.000110   0.000007   0.000015
    19  H    0.000005  -0.001213   0.000040   0.000584   0.000709  -0.000010
    20  C   -0.000241  -0.030300   0.000154   0.009297   0.018431   0.000005
    21  C    0.001432   0.130406  -0.000463  -0.046980  -0.091470  -0.000985
    22  H   -0.000002  -0.003070   0.000004   0.001915   0.002483   0.000111
    23  C   -0.000210   0.004528   0.000157  -0.005250  -0.005035  -0.000399
    24  H   -0.000151  -0.000821   0.000020   0.000154   0.000382  -0.000130
    25  O    0.000221  -0.008957   0.000000   0.000980   0.008218  -0.000119
    26  C   -0.008957  -0.286611   0.000666   0.112665   0.217235  -0.010513
    27  H    0.000000   0.000666  -0.000037  -0.000290  -0.000436  -0.000007
    28  N    0.000980   0.112665  -0.000290   0.022146  -0.093319  -0.001422
    29  C    0.008218   0.217235  -0.000436  -0.093319  -0.176479   0.012337
    30  O   -0.000119  -0.010513  -0.000007  -0.001422   0.012337   0.008250
    31  H    0.000580   0.005652  -0.000005  -0.000989  -0.005245   0.000276
    32  H    0.000053   0.002307  -0.000034  -0.000398  -0.001374   0.000011
    33  O    0.000003   0.001235  -0.000010  -0.001137  -0.000819   0.000090
    34  O    0.000089  -0.019670   0.000003   0.007183   0.014495   0.003980
    35  Cl   0.000625  -0.020919  -0.000059  -0.005518   0.019386   0.011284
    36  H    0.000002   0.000538   0.000000  -0.000609  -0.000254  -0.000047
    37  H    0.000004   0.000003  -0.000010   0.000199   0.000157   0.000042
    38  H   -0.000032   0.001794   0.000015  -0.001291  -0.001858  -0.000397
    39  H    0.000001   0.002035  -0.000001  -0.001234  -0.001619  -0.000327
    40  H   -0.000003   0.000115   0.000000  -0.000103  -0.000162  -0.000081
    41  H   -0.000028  -0.000037   0.000001   0.000720   0.000310  -0.000480
    42  O    0.000000  -0.000286   0.000000   0.000218   0.000166   0.000009
    43  H    0.000000   0.000128   0.000000  -0.000248  -0.000100   0.000001
    44  H   -0.000299  -0.006387   0.000110   0.003001   0.004386  -0.000928
    45  H    0.000018  -0.002410  -0.000007   0.003049   0.004248   0.000445
    46  H    0.000114   0.012748  -0.000050  -0.009471  -0.010207  -0.000218
              31         32         33         34         35         36
     1  C    0.000199   0.000024   0.001219  -0.009373   0.036976   0.000674
     2  C   -0.000034  -0.000003  -0.000184  -0.001950  -0.022128   0.000090
     3  C   -0.000001   0.000000   0.000000   0.000414   0.001305   0.000006
     4  H    0.000000   0.000000   0.000004   0.000025   0.000344  -0.000001
     5  H    0.000000   0.000000  -0.000001  -0.000013  -0.000124   0.000000
     6  H    0.000000   0.000000   0.000002   0.000015   0.000134   0.000000
     7  C    0.000009   0.000001   0.000017  -0.000647   0.001109   0.000011
     8  H   -0.000003   0.000000   0.000000   0.000318   0.000225  -0.000059
     9  H    0.000000   0.000000   0.000000  -0.000043   0.000016   0.000015
    10  H    0.000000   0.000000   0.000000   0.000049   0.000008  -0.000007
    11  C   -0.000137  -0.000027  -0.001324   0.006356  -0.023864  -0.000394
    12  O    0.000014   0.000002   0.000365   0.004290   0.011839  -0.000301
    13  N   -0.000044   0.000006  -0.000191  -0.002323  -0.023935  -0.000422
    14  H    0.000009   0.000002   0.000052   0.001518   0.007645  -0.000052
    15  H    0.000024   0.000004  -0.000011  -0.000317  -0.001732   0.000077
    16  Cu   0.001110   0.000835  -0.002304  -0.037720  -0.137464   0.001543
    17  H    0.000021   0.000094   0.000047   0.000145   0.000883   0.000004
    18  H    0.000000  -0.000022   0.000020  -0.000009   0.000138   0.000000
    19  H    0.000009   0.000062  -0.000024  -0.000002  -0.000184  -0.000004
    20  C    0.000226   0.000555   0.000230  -0.000428   0.000271  -0.000017
    21  C   -0.001520  -0.001727  -0.001165   0.002576  -0.007607  -0.000034
    22  H    0.000038   0.000114   0.000032   0.000023   0.000342   0.000004
    23  C   -0.000066  -0.000253  -0.000080  -0.000411  -0.001508  -0.000003
    24  H    0.000025   0.000053  -0.000005  -0.000220  -0.000257   0.000002
    25  O    0.000580   0.000053   0.000003   0.000089   0.000625   0.000002
    26  C    0.005652   0.002307   0.001235  -0.019670  -0.020919   0.000538
    27  H   -0.000005  -0.000034  -0.000010   0.000003  -0.000059   0.000000
    28  N   -0.000989  -0.000398  -0.001137   0.007183  -0.005518  -0.000609
    29  C   -0.005245  -0.001374  -0.000819   0.014495   0.019386  -0.000254
    30  O    0.000276   0.000011   0.000090   0.003980   0.011284  -0.000047
    31  H   -0.000469  -0.000026  -0.000002   0.000139   0.000125   0.000002
    32  H   -0.000026  -0.000141  -0.000004   0.000066   0.000001   0.000001
    33  O   -0.000002  -0.000004  -0.000064   0.000131   0.004732   0.000009
    34  O    0.000139   0.000066   0.000131   0.038297   0.007291  -0.000459
    35  Cl   0.000125   0.000001   0.004732   0.007291   0.209423   0.000014
    36  H    0.000002   0.000001   0.000009  -0.000459   0.000014   0.000056
    37  H    0.000001   0.000000   0.000252   0.000045   0.000983   0.000001
    38  H   -0.000013  -0.000007  -0.001403  -0.000342  -0.010907  -0.000004
    39  H   -0.000023  -0.000019   0.000000  -0.000483  -0.000077   0.000127
    40  H   -0.000003   0.000000  -0.000003  -0.000171  -0.000627   0.000014
    41  H    0.000005   0.000000  -0.000071  -0.001114  -0.006232   0.000051
    42  O    0.000001   0.000000   0.000054   0.000143   0.001317   0.000002
    43  H    0.000000   0.000000  -0.000039   0.000059  -0.000481  -0.000010
    44  H    0.000145   0.000043  -0.000294  -0.000725  -0.005268  -0.000002
    45  H    0.000037   0.000032   0.000744   0.000305   0.003736  -0.000024
    46  H   -0.000150  -0.000219  -0.000246   0.000972  -0.001070  -0.000084
              37         38         39         40         41         42
     1  C    0.000180  -0.001346   0.000625  -0.005071  -0.024685   0.000862
     2  C   -0.000071   0.000911  -0.000019   0.004521   0.007595  -0.003136
     3  C    0.000004  -0.000076   0.000007   0.000027   0.001376   0.000607
     4  H    0.000002  -0.000023   0.000000   0.000012   0.000061   0.000047
     5  H    0.000000   0.000006   0.000000   0.000155   0.000176  -0.000018
     6  H    0.000001  -0.000010   0.000000  -0.000011  -0.000050   0.000066
     7  C    0.000004  -0.000034  -0.000010  -0.001021  -0.002532  -0.000130
     8  H    0.000001  -0.000010  -0.000006   0.000158   0.000219   0.000056
     9  H    0.000000   0.000000   0.000001  -0.000067  -0.000098  -0.000008
    10  H    0.000000  -0.000001  -0.000002  -0.000007   0.000036   0.000038
    11  C   -0.000163   0.000994  -0.000207   0.002963   0.019162   0.001232
    12  O    0.000101  -0.001017  -0.000057  -0.000134  -0.001574   0.000539
    13  N   -0.000036   0.000409   0.000056   0.000806   0.006501   0.000194
    14  H    0.000023  -0.000277  -0.000054  -0.000369  -0.000721   0.000171
    15  H   -0.000006   0.000066   0.000042   0.000046  -0.000097  -0.000033
    16  Cu  -0.000980   0.011523   0.002347  -0.000842   0.002872  -0.002305
    17  H    0.000046  -0.000186  -0.000014  -0.000001  -0.000015   0.000001
    18  H    0.000014  -0.000026  -0.000001   0.000000  -0.000008   0.000000
    19  H   -0.000027   0.000077   0.000007   0.000001   0.000009  -0.000001
    20  C    0.000023   0.000185   0.000056   0.000001  -0.000034  -0.000004
    21  C   -0.000377   0.000630  -0.000493  -0.000004   0.000264   0.000014
    22  H    0.000017  -0.000049   0.000004   0.000000  -0.000010   0.000000
    23  C   -0.000086   0.000329   0.000046   0.000003   0.000033  -0.000003
    24  H   -0.000007   0.000032   0.000068   0.000003   0.000011  -0.000001
    25  O    0.000004  -0.000032   0.000001  -0.000003  -0.000028   0.000000
    26  C    0.000003   0.001794   0.002035   0.000115  -0.000037  -0.000286
    27  H   -0.000010   0.000015  -0.000001   0.000000   0.000001   0.000000
    28  N    0.000199  -0.001291  -0.001234  -0.000103   0.000720   0.000218
    29  C    0.000157  -0.001858  -0.001619  -0.000162   0.000310   0.000166
    30  O    0.000042  -0.000397  -0.000327  -0.000081  -0.000480   0.000009
    31  H    0.000001  -0.000013  -0.000023  -0.000003   0.000005   0.000001
    32  H    0.000000  -0.000007  -0.000019   0.000000   0.000000   0.000000
    33  O    0.000252  -0.001403   0.000000  -0.000003  -0.000071   0.000054
    34  O    0.000045  -0.000342  -0.000483  -0.000171  -0.001114   0.000143
    35  Cl   0.000983  -0.010907  -0.000077  -0.000627  -0.006232   0.001317
    36  H    0.000001  -0.000004   0.000127   0.000014   0.000051   0.000002
    37  H    0.000041  -0.000508   0.000000  -0.000002  -0.000036   0.000018
    38  H   -0.000508   0.003087   0.000001   0.000026   0.000494  -0.000150
    39  H    0.000000   0.000001   0.000100  -0.000004   0.000013   0.000004
    40  H   -0.000002   0.000026  -0.000004  -0.000125  -0.000146  -0.000074
    41  H   -0.000036   0.000494   0.000013  -0.000146  -0.001648  -0.000685
    42  O    0.000018  -0.000150   0.000004  -0.000074  -0.000685   0.001231
    43  H   -0.000010   0.000059  -0.000003   0.000036   0.000408  -0.000231
    44  H   -0.000144   0.001057   0.000064   0.000023   0.000191  -0.000026
    45  H    0.000132  -0.000685  -0.000014  -0.000008  -0.000122   0.000044
    46  H   -0.000044   0.000035  -0.000177  -0.000022   0.000063   0.000042
              43         44         45         46
     1  C    0.000286  -0.001084  -0.000408   0.002980
     2  C    0.001448   0.000350  -0.000451  -0.000257
     3  C   -0.000449  -0.000013   0.000038  -0.000026
     4  H   -0.000040  -0.000007   0.000004   0.000002
     5  H    0.000023   0.000001  -0.000002  -0.000001
     6  H   -0.000051  -0.000001   0.000005   0.000000
     7  C    0.000222  -0.000035  -0.000011   0.000117
     8  H   -0.000066  -0.000003   0.000021  -0.000028
     9  H    0.000012   0.000002   0.000001  -0.000003
    10  H   -0.000003  -0.000001  -0.000001   0.000002
    11  C   -0.001777   0.001067   0.000420  -0.002196
    12  O    0.000008  -0.000308   0.000387  -0.000032
    13  N   -0.000249   0.000173  -0.000390   0.000254
    14  H   -0.000070  -0.000231   0.000160  -0.000062
    15  H    0.000060   0.000016  -0.000108   0.000107
    16  Cu   0.001062   0.000713  -0.010744   0.010708
    17  H    0.000000  -0.000679   0.000268  -0.000187
    18  H    0.000000   0.000029   0.000099  -0.000034
    19  H    0.000001  -0.000062  -0.000193   0.000211
    20  C    0.000006  -0.001033  -0.000900   0.001955
    21  C   -0.000020   0.005847   0.001933  -0.006951
    22  H    0.000000  -0.000238   0.000071   0.000278
    23  C    0.000001   0.000746  -0.000535   0.000540
    24  H    0.000000   0.000058  -0.000094   0.000176
    25  O    0.000000  -0.000299   0.000018   0.000114
    26  C    0.000128  -0.006387  -0.002410   0.012748
    27  H    0.000000   0.000110  -0.000007  -0.000050
    28  N   -0.000248   0.003001   0.003049  -0.009471
    29  C   -0.000100   0.004386   0.004248  -0.010207
    30  O    0.000001  -0.000928   0.000445  -0.000218
    31  H    0.000000   0.000145   0.000037  -0.000150
    32  H    0.000000   0.000043   0.000032  -0.000219
    33  O   -0.000039  -0.000294   0.000744  -0.000246
    34  O    0.000059  -0.000725   0.000305   0.000972
    35  Cl  -0.000481  -0.005268   0.003736  -0.001070
    36  H   -0.000010  -0.000002  -0.000024  -0.000084
    37  H   -0.000010  -0.000144   0.000132  -0.000044
    38  H    0.000059   0.001057  -0.000685   0.000035
    39  H   -0.000003   0.000064  -0.000014  -0.000177
    40  H    0.000036   0.000023  -0.000008  -0.000022
    41  H    0.000408   0.000191  -0.000122   0.000063
    42  O   -0.000231  -0.000026   0.000044   0.000042
    43  H    0.000089   0.000012  -0.000019  -0.000030
    44  H    0.000012   0.000054  -0.000844   0.000684
    45  H   -0.000019  -0.000844  -0.002455   0.000690
    46  H   -0.000030   0.000684   0.000690  -0.003814
 Mulliken charges and spin densities:
               1          2
     1  C   -0.908796  -0.001570
     2  C    0.379183   0.000496
     3  C   -0.771397   0.000751
     4  H    0.149827  -0.000007
     5  H    0.170511   0.000188
     6  H    0.172197  -0.000030
     7  C   -0.627011   0.000117
     8  H    0.123624  -0.000183
     9  H    0.178754  -0.000034
    10  H    0.193023   0.000033
    11  C    0.415207  -0.001022
    12  O   -0.290240   0.001944
    13  N    0.354435   0.074247
    14  H    0.325690  -0.003385
    15  H    0.354066  -0.002414
    16  Cu  -0.029887   0.800185
    17  H    0.238687   0.000658
    18  H    0.156663  -0.000041
    19  H    0.173390  -0.000012
    20  C   -0.694842   0.000529
    21  C    0.271789   0.000863
    22  H    0.159158   0.000078
    23  C   -0.637811  -0.001143
    24  H    0.176152   0.000008
    25  O   -0.163370   0.000056
    26  C   -0.934478   0.001900
    27  H    0.174632  -0.000042
    28  N    0.052540   0.073112
    29  C    0.366142  -0.006166
    30  O   -0.259084   0.002597
    31  H    0.365556  -0.000084
    32  H    0.194354   0.000011
    33  O   -0.556878  -0.000139
    34  O   -0.398016   0.012505
    35  Cl  -0.824296   0.050191
    36  H    0.339436   0.000457
    37  H    0.295290  -0.000214
    38  H    0.258880   0.001079
    39  H    0.352313   0.000760
    40  H    0.211123  -0.000149
    41  H    0.272588   0.000146
    42  O   -0.171952  -0.000018
    43  H    0.368609   0.000024
    44  H    0.279528   0.000160
    45  H    0.421056  -0.003540
    46  H    0.323657  -0.002902
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.636209  -0.001424
     2  C    0.590306   0.000348
     3  C   -0.278863   0.000901
     7  C   -0.131610  -0.000067
    11  C    0.415207  -0.001022
    12  O   -0.290240   0.001944
    13  N    1.034191   0.068449
    16  Cu  -0.029887   0.800185
    20  C   -0.190157   0.000434
    21  C    0.510476   0.001520
    23  C   -0.108147  -0.001046
    25  O    0.202187  -0.000028
    26  C   -0.654950   0.002060
    28  N    0.797253   0.066670
    29  C    0.366142  -0.006166
    30  O   -0.259084   0.002597
    33  O   -0.002708   0.000726
    34  O    0.293733   0.013721
    35  Cl  -0.824296   0.050191
    42  O    0.196657   0.000006
 APT charges:
               1
     1  C    0.223769
     2  C    0.189628
     3  C    0.047424
     4  H   -0.024265
     5  H   -0.022559
     6  H    0.011400
     7  C    0.024720
     8  H   -0.027302
     9  H   -0.007266
    10  H   -0.008874
    11  C    1.551095
    12  O   -1.165939
    13  N   -0.695230
    14  H    0.251629
    15  H    0.251866
    16  Cu   1.897880
    17  H   -0.035814
    18  H   -0.021698
    19  H   -0.015402
    20  C    0.052385
    21  C    0.177869
    22  H   -0.020471
    23  C    0.023165
    24  H   -0.019298
    25  O   -0.963126
    26  C    0.223237
    27  H   -0.018091
    28  N   -0.762501
    29  C    1.567044
    30  O   -1.181252
    31  H    0.416802
    32  H   -0.007031
    33  O   -0.838592
    34  O   -0.804695
    35  Cl  -0.969477
    36  H    0.389701
    37  H    0.347475
    38  H    0.467941
    39  H    0.391370
    40  H   -0.058367
    41  H    0.037262
    42  O   -0.950631
    43  H    0.414576
    44  H    0.034072
    45  H    0.389547
    46  H    0.236023
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.261031
     2  C    0.131261
     3  C    0.012000
     7  C   -0.018722
    11  C    1.551095
    12  O   -1.165939
    13  N   -0.191736
    16  Cu   1.897880
    20  C   -0.002806
    21  C    0.142055
    23  C   -0.023635
    25  O   -0.546323
    26  C    0.257308
    28  N   -0.136931
    29  C    1.567044
    30  O   -1.181252
    33  O   -0.023176
    34  O   -0.023624
    35  Cl  -0.969477
    42  O   -0.536055
 Electronic spatial extent (au):  <R**2>=           8171.4824
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.8610    Y=             -6.2530    Z=             -6.2920  Tot=              8.9124
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -80.7189   YY=           -112.2074   ZZ=           -125.6735
   XY=              1.5665   XZ=              2.1689   YZ=             -4.1205
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             25.4810   YY=             -6.0074   ZZ=            -19.4736
   XY=              1.5665   XZ=              2.1689   YZ=             -4.1205
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             10.7312  YYY=             -8.7680  ZZZ=            -55.7619  XYY=             30.5225
  XXY=            -14.4794  XXZ=             -9.4496  XZZ=              0.3945  YZZ=            -37.5710
  YYZ=              3.7754  XYZ=             12.8776
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7115.6733 YYYY=          -1313.4054 ZZZZ=          -1093.0433 XXXY=             42.7054
 XXXZ=             17.4346 YYYX=            -41.3581 YYYZ=            -23.3224 ZZZX=             80.6619
 ZZZY=            -63.0490 XXYY=          -1331.9697 XXZZ=          -1377.1322 YYZZ=           -377.5078
 XXYZ=            -90.7481 YYXZ=            127.5872 ZZXY=            -79.7141
 N-N= 2.616018777419D+03 E-N=-1.246842524100D+04  KE= 3.053164208438D+03
  Exact polarizability: 261.190   2.094 227.825  -4.931  -1.576 220.533
 Approx polarizability: 219.870   0.823 202.215  -1.765  -2.125 200.193
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00222      -2.49726      -0.89108      -0.83300
     2  C(13)              0.00203       2.28076       0.81383       0.76078
     3  C(13)              0.00049       0.54998       0.19625       0.18345
     4  H(1)               0.00000       0.01211       0.00432       0.00404
     5  H(1)               0.00004       0.17680       0.06309       0.05898
     6  H(1)               0.00000      -0.01241      -0.00443      -0.00414
     7  C(13)             -0.00008      -0.09083      -0.03241      -0.03030
     8  H(1)              -0.00001      -0.03187      -0.01137      -0.01063
     9  H(1)               0.00000      -0.00733      -0.00262      -0.00245
    10  H(1)               0.00001       0.02682       0.00957       0.00895
    11  C(13)             -0.00005      -0.05535      -0.01975      -0.01846
    12  O(17)              0.00460      -2.78840      -0.99497      -0.93011
    13  N(14)              0.06790      21.93974       7.82864       7.31831
    14  H(1)              -0.00135      -6.02309      -2.14919      -2.00909
    15  H(1)              -0.00118      -5.26480      -1.87861      -1.75615
    16  Cu(63)            -0.15640    -185.50619     -66.19322     -61.87821
    17  H(1)               0.00015       0.68576       0.24470       0.22874
    18  H(1)               0.00000      -0.00388      -0.00139      -0.00130
    19  H(1)               0.00001       0.03385       0.01208       0.01129
    20  C(13)              0.00023       0.25970       0.09267       0.08663
    21  C(13)              0.00161       1.80953       0.64569       0.60359
    22  H(1)              -0.00001      -0.04517      -0.01612      -0.01507
    23  C(13)             -0.00003      -0.02823      -0.01007      -0.00942
    24  H(1)               0.00001       0.02732       0.00975       0.00911
    25  O(17)             -0.00040       0.24001       0.08564       0.08006
    26  C(13)             -0.00234      -2.63055      -0.93865      -0.87746
    27  H(1)              -0.00001      -0.03282      -0.01171      -0.01095
    28  N(14)              0.06597      21.31596       7.60607       7.11024
    29  C(13)              0.00006       0.06380       0.02277       0.02128
    30  O(17)              0.00503      -3.05002      -1.08832      -1.01738
    31  H(1)               0.00002       0.10157       0.03624       0.03388
    32  H(1)               0.00000       0.00032       0.00011       0.00011
    33  O(17)             -0.00053       0.31907       0.11385       0.10643
    34  O(17)              0.05288     -32.05700     -11.43873     -10.69306
    35  Cl(35)             0.04863      21.32033       7.60762       7.11170
    36  H(1)               0.00009       0.42364       0.15117       0.14131
    37  H(1)              -0.00001      -0.03784      -0.01350      -0.01262
    38  H(1)               0.00001       0.05462       0.01949       0.01822
    39  H(1)               0.00021       0.92831       0.33125       0.30965
    40  H(1)               0.00010       0.45930       0.16389       0.15321
    41  H(1)               0.00005       0.20704       0.07388       0.06906
    42  O(17)             -0.00039       0.23457       0.08370       0.07825
    43  H(1)               0.00001       0.05483       0.01956       0.01829
    44  H(1)               0.00005       0.20176       0.07199       0.06730
    45  H(1)              -0.00139      -6.20569      -2.21434      -2.06999
    46  H(1)              -0.00109      -4.87922      -1.74103      -1.62753
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010518     -0.004943     -0.005576
     2   Atom        0.005836     -0.003020     -0.002815
     3   Atom        0.002273     -0.001039     -0.001234
     4   Atom        0.001436     -0.000793     -0.000643
     5   Atom        0.001196     -0.000570     -0.000626
     6   Atom        0.001443     -0.000640     -0.000803
     7   Atom        0.002124     -0.001130     -0.000995
     8   Atom        0.001849     -0.000904     -0.000945
     9   Atom        0.001687     -0.001186     -0.000501
    10   Atom        0.001210     -0.000560     -0.000650
    11   Atom        0.005880     -0.003289     -0.002591
    12   Atom        0.006843     -0.000634     -0.006210
    13   Atom        0.105994     -0.033393     -0.072600
    14   Atom        0.000628     -0.006726      0.006098
    15   Atom        0.003937      0.004834     -0.008771
    16   Atom        2.109107     -1.252512     -0.856595
    17   Atom        0.002374     -0.001309     -0.001065
    18   Atom        0.001524     -0.000405     -0.001120
    19   Atom        0.001614     -0.000670     -0.000944
    20   Atom        0.002216     -0.001048     -0.001167
    21   Atom        0.006001     -0.003043     -0.002958
    22   Atom        0.001632     -0.001564     -0.000068
    23   Atom        0.002143     -0.001229     -0.000914
    24   Atom        0.001785     -0.000655     -0.001130
    25   Atom        0.002776     -0.000986     -0.001790
    26   Atom        0.010539     -0.005312     -0.005227
    27   Atom        0.001184     -0.000569     -0.000615
    28   Atom        0.103843     -0.054660     -0.049183
    29   Atom        0.005918     -0.000497     -0.005421
    30   Atom        0.006710      0.001456     -0.008165
    31   Atom        0.000791     -0.000089     -0.000702
    32   Atom        0.001200     -0.000725     -0.000476
    33   Atom       -0.001479      0.003986     -0.002508
    34   Atom       -0.045683      0.012276      0.033407
    35   Atom       -0.204299      0.021072      0.183226
    36   Atom       -0.007122     -0.004281      0.011403
    37   Atom       -0.000763      0.002150     -0.001387
    38   Atom       -0.002952      0.005827     -0.002876
    39   Atom       -0.004433      0.004045      0.000389
    40   Atom        0.002883     -0.001213     -0.001670
    41   Atom        0.005361     -0.002564     -0.002797
    42   Atom        0.002280     -0.001007     -0.001273
    43   Atom        0.000803     -0.000018     -0.000785
    44   Atom        0.005530     -0.003669     -0.001861
    45   Atom        0.000722      0.010543     -0.011265
    46   Atom        0.003562     -0.011368      0.007805
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002315     -0.000834     -0.000405
     2   Atom        0.000972      0.001067     -0.000067
     3   Atom       -0.000745     -0.000466      0.000165
     4   Atom       -0.000398     -0.000678      0.000192
     5   Atom        0.000089     -0.000164      0.000002
     6   Atom       -0.000514      0.000105     -0.000070
     7   Atom        0.000942      0.001067      0.000348
     8   Atom        0.001973      0.001659      0.000935
     9   Atom        0.000267      0.001309      0.000115
    10   Atom        0.000695      0.000499      0.000199
    11   Atom       -0.005334      0.002755     -0.003616
    12   Atom       -0.020515      0.016983     -0.013121
    13   Atom        0.096952     -0.043662     -0.021963
    14   Atom        0.008857     -0.009219     -0.010246
    15   Atom        0.014700     -0.000018      0.006855
    16   Atom        2.443579     -1.889567      0.665656
    17   Atom       -0.000207      0.000339     -0.000095
    18   Atom        0.001393      0.000017      0.000057
    19   Atom        0.001670     -0.001344     -0.000789
    20   Atom        0.001218     -0.000426     -0.000205
    21   Atom       -0.000404     -0.001430      0.000092
    22   Atom       -0.000589     -0.002372      0.000527
    23   Atom       -0.000814     -0.001405      0.000285
    24   Atom       -0.001494     -0.001047      0.000525
    25   Atom       -0.000814      0.002449     -0.000831
    26   Atom       -0.000101      0.002357     -0.000593
    27   Atom        0.000554     -0.000445     -0.000143
    28   Atom        0.071880     -0.078800     -0.030135
    29   Atom       -0.004117      0.004188     -0.003303
    30   Atom       -0.023267      0.016244     -0.013761
    31   Atom       -0.001811      0.001371     -0.001124
    32   Atom       -0.000354     -0.000770      0.000158
    33   Atom        0.002426     -0.000198     -0.000260
    34   Atom        0.015122      0.014900      0.072242
    35   Atom       -0.006027     -0.007024      0.294759
    36   Atom        0.000284      0.004183      0.004693
    37   Atom        0.001564     -0.000071      0.000053
    38   Atom        0.002453      0.000063      0.001376
    39   Atom       -0.004833     -0.002168      0.009312
    40   Atom        0.001566     -0.001127     -0.000580
    41   Atom       -0.002892     -0.003802      0.001502
    42   Atom       -0.002708      0.000163     -0.000614
    43   Atom       -0.001836      0.001311     -0.001081
    44   Atom        0.002746      0.003848      0.001128
    45   Atom        0.011453     -0.005849     -0.004628
    46   Atom        0.004253     -0.013764      0.001765
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0060    -0.804    -0.287    -0.268  0.1220  0.5795  0.8058
     1 C(13)  Bbb    -0.0049    -0.658    -0.235    -0.219  0.0885  0.8023 -0.5903
              Bcc     0.0109     1.462     0.522     0.488  0.9886 -0.1433 -0.0465
 
              Baa    -0.0032    -0.434    -0.155    -0.145 -0.1511  0.8423  0.5173
     2 C(13)  Bbb    -0.0028    -0.380    -0.136    -0.127 -0.0451 -0.5287  0.8476
              Bcc     0.0061     0.814     0.290     0.272  0.9875  0.1047  0.1179
 
              Baa    -0.0013    -0.178    -0.064    -0.059  0.0221 -0.4514  0.8920
     3 C(13)  Bbb    -0.0012    -0.157    -0.056    -0.052  0.2465  0.8672  0.4327
              Bcc     0.0025     0.335     0.120     0.112  0.9689 -0.2103 -0.1304
 
              Baa    -0.0009    -0.495    -0.177    -0.165 -0.0611  0.7533 -0.6549
     4 H(1)   Bbb    -0.0008    -0.419    -0.150    -0.140  0.3274  0.6349  0.6998
              Bcc     0.0017     0.914     0.326     0.305  0.9429 -0.1717 -0.2854
 
              Baa    -0.0006    -0.342    -0.122    -0.114  0.0948 -0.1451  0.9849
     5 H(1)   Bbb    -0.0006    -0.306    -0.109    -0.102 -0.0360  0.9882  0.1491
              Bcc     0.0012     0.648     0.231     0.216  0.9949  0.0495 -0.0884
 
              Baa    -0.0008    -0.446    -0.159    -0.149  0.0748  0.5068  0.8588
     6 H(1)   Bbb    -0.0007    -0.391    -0.140    -0.131  0.2208  0.8315 -0.5099
              Bcc     0.0016     0.837     0.299     0.279  0.9725 -0.2277  0.0497
 
              Baa    -0.0014    -0.191    -0.068    -0.064 -0.0669  0.8479 -0.5259
     7 C(13)  Bbb    -0.0013    -0.174    -0.062    -0.058 -0.3780  0.4662  0.7999
              Bcc     0.0027     0.364     0.130     0.122  0.9234  0.2523  0.2893
 
              Baa    -0.0019    -1.039    -0.371    -0.347 -0.3651  0.9007 -0.2356
     8 H(1)   Bbb    -0.0017    -0.916    -0.327    -0.306 -0.4454  0.0532  0.8938
              Bcc     0.0037     1.955     0.698     0.652  0.8175  0.4313  0.3817
 
              Baa    -0.0012    -0.646    -0.231    -0.216 -0.1126  0.9925  0.0473
     9 H(1)   Bbb    -0.0011    -0.593    -0.212    -0.198 -0.4148 -0.0902  0.9054
              Bcc     0.0023     1.240     0.442     0.413  0.9029  0.0824  0.4219
 
              Baa    -0.0008    -0.435    -0.155    -0.145 -0.1574  0.8360 -0.5257
    10 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136 -0.3637  0.4458  0.8179
              Bcc     0.0016     0.843     0.301     0.281  0.9181  0.3200  0.2339
 
              Baa    -0.0071    -0.949    -0.338    -0.316  0.2269  0.8212  0.5235
    11 C(13)  Bbb    -0.0026    -0.350    -0.125    -0.117 -0.4887 -0.3690  0.7906
              Bcc     0.0097     1.298     0.463     0.433  0.8425 -0.4352  0.3176
 
              Baa    -0.0183     1.323     0.472     0.441  0.7206  0.4377 -0.5377
    12 O(17)  Bbb    -0.0168     1.216     0.434     0.406  0.1010  0.7009  0.7060
              Bcc     0.0351    -2.540    -0.906    -0.847  0.6859 -0.5631  0.4609
 
              Baa    -0.0833    -3.213    -1.146    -1.072 -0.4860  0.7384 -0.4674
    13 N(14)  Bbb    -0.0824    -3.179    -1.134    -1.060 -0.0604  0.5052  0.8609
              Bcc     0.1657     6.392     2.281     2.132  0.8719  0.4467 -0.2009
 
              Baa    -0.0137    -7.306    -2.607    -2.437 -0.3609  0.8861  0.2906
    14 H(1)   Bbb    -0.0062    -3.287    -1.173    -1.096  0.7557  0.0953  0.6480
              Bcc     0.0199    10.593     3.780     3.533 -0.5465 -0.4535  0.7040
 
              Baa    -0.0147    -7.847    -2.800    -2.617  0.4587 -0.5809  0.6724
    15 H(1)   Bbb    -0.0052    -2.799    -0.999    -0.934 -0.5884  0.3685  0.7198
              Bcc     0.0200    10.646     3.799     3.551  0.6659  0.7258  0.1728
 
              Baa    -3.4616  -490.099  -174.879  -163.479 -0.4849  0.6960 -0.5296
    16 Cu(63) Bbb    -0.3604   -51.025   -18.207   -17.020  0.0057  0.6081  0.7939
              Bcc     3.8220   541.124   193.086   180.499  0.8745  0.3819 -0.2989
 
              Baa    -0.0013    -0.717    -0.256    -0.239  0.0263  0.9555  0.2939
    17 H(1)   Bbb    -0.0011    -0.574    -0.205    -0.191 -0.1107 -0.2894  0.9508
              Bcc     0.0024     1.291     0.461     0.431  0.9935 -0.0576  0.0982
 
              Baa    -0.0012    -0.625    -0.223    -0.208 -0.3481  0.6811 -0.6442
    18 H(1)   Bbb    -0.0011    -0.578    -0.206    -0.193 -0.3074  0.5663  0.7647
              Bcc     0.0023     1.203     0.429     0.401  0.8856  0.4642  0.0123
 
              Baa    -0.0016    -0.861    -0.307    -0.287 -0.1229  0.7555  0.6435
    19 H(1)   Bbb    -0.0015    -0.791    -0.282    -0.264  0.5551 -0.4852  0.6756
              Bcc     0.0031     1.652     0.589     0.551  0.8226  0.4403 -0.3597
 
              Baa    -0.0015    -0.197    -0.070    -0.066 -0.2803  0.9303  0.2366
    20 C(13)  Bbb    -0.0012    -0.162    -0.058    -0.054  0.1869 -0.1889  0.9640
              Bcc     0.0027     0.359     0.128     0.120  0.9415  0.3145 -0.1209
 
              Baa    -0.0032    -0.428    -0.153    -0.143  0.1406 -0.2187  0.9656
    21 C(13)  Bbb    -0.0031    -0.410    -0.146    -0.137  0.0766  0.9748  0.2096
              Bcc     0.0062     0.838     0.299     0.279  0.9871 -0.0445 -0.1538
 
              Baa    -0.0018    -0.964    -0.344    -0.322  0.3827 -0.5990  0.7034
    22 H(1)   Bbb    -0.0016    -0.863    -0.308    -0.288  0.4513  0.7855  0.4234
              Bcc     0.0034     1.827     0.652     0.610  0.8062 -0.1554 -0.5709
 
              Baa    -0.0015    -0.198    -0.071    -0.066  0.4087  0.4065  0.8171
    23 C(13)  Bbb    -0.0014    -0.187    -0.067    -0.063  0.0241  0.8902 -0.4549
              Bcc     0.0029     0.385     0.137     0.129  0.9123 -0.2056 -0.3540
 
              Baa    -0.0015    -0.790    -0.282    -0.264  0.1622 -0.3034  0.9390
    24 H(1)   Bbb    -0.0014    -0.725    -0.259    -0.242  0.4733  0.8589  0.1957
              Bcc     0.0028     1.515     0.541     0.505  0.8658 -0.4127 -0.2829
 
              Baa    -0.0030     0.214     0.076     0.071 -0.3531  0.2355  0.9055
    25 O(17)  Bbb    -0.0011     0.080     0.029     0.027  0.2844  0.9490 -0.1359
              Bcc     0.0041    -0.295    -0.105    -0.098  0.8913 -0.2096  0.4021
 
              Baa    -0.0060    -0.809    -0.289    -0.270 -0.1062  0.6247  0.7736
    26 C(13)  Bbb    -0.0049    -0.652    -0.233    -0.217  0.0996  0.7808 -0.6168
              Bcc     0.0109     1.461     0.521     0.487  0.9893 -0.0115  0.1451
 
              Baa    -0.0007    -0.394    -0.141    -0.131 -0.0983  0.8082  0.5807
    27 H(1)   Bbb    -0.0007    -0.380    -0.135    -0.127  0.3365 -0.5221  0.7837
              Bcc     0.0015     0.774     0.276     0.258  0.9365  0.2724 -0.2206
 
              Baa    -0.0827    -3.188    -1.138    -1.063  0.4955 -0.5375  0.6823
    28 N(14)  Bbb    -0.0822    -3.169    -1.131    -1.057 -0.0312  0.7740  0.6324
              Bcc     0.1648     6.358     2.269     2.121  0.8681  0.3346 -0.3667
 
              Baa    -0.0074    -0.999    -0.357    -0.333 -0.1890  0.3279  0.9256
    29 C(13)  Bbb    -0.0023    -0.307    -0.110    -0.102  0.5161  0.8351 -0.1904
              Bcc     0.0097     1.306     0.466     0.436  0.8354 -0.4417  0.3271
 
              Baa    -0.0195     1.412     0.504     0.471  0.7310  0.6092 -0.3076
    30 O(17)  Bbb    -0.0179     1.296     0.463     0.432 -0.0729  0.5179  0.8523
              Bcc     0.0374    -2.709    -0.966    -0.903  0.6785 -0.6006  0.4230
 
              Baa    -0.0016    -0.833    -0.297    -0.278  0.0688  0.6574  0.7504
    31 H(1)   Bbb    -0.0015    -0.795    -0.284    -0.265  0.7021  0.5025 -0.5046
              Bcc     0.0031     1.628     0.581     0.543  0.7088 -0.5615  0.4270
 
              Baa    -0.0008    -0.428    -0.153    -0.143 -0.0790  0.8117 -0.5787
    32 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136  0.3880  0.5598  0.7322
              Bcc     0.0016     0.835     0.298     0.279  0.9183 -0.1667 -0.3592
 
              Baa    -0.0026     0.186     0.066     0.062  0.4575 -0.1344  0.8790
    33 O(17)  Bbb    -0.0024     0.170     0.061     0.057  0.8151 -0.3316 -0.4750
              Bcc     0.0049    -0.356    -0.127    -0.119  0.3553  0.9338 -0.0422
 
              Baa    -0.0513     3.711     1.324     1.238 -0.5500  0.6807 -0.4839
    34 O(17)  Bbb    -0.0477     3.448     1.230     1.150  0.8225  0.3410 -0.4551
              Bcc     0.0989    -7.160    -2.555    -2.388  0.1448  0.6483  0.7475
 
              Baa    -0.2047   -10.713    -3.823    -3.573  0.9040  0.3481 -0.2482
    35 Cl(35) Bbb    -0.2033   -10.640    -3.797    -3.549 -0.4273  0.7152 -0.5531
              Bcc     0.4080    21.353     7.619     7.123 -0.0151  0.6061  0.7953
 
              Baa    -0.0082    -4.375    -1.561    -1.459  0.9359  0.2405 -0.2573
    36 H(1)   Bbb    -0.0053    -2.839    -1.013    -0.947 -0.2929  0.9371 -0.1897
              Bcc     0.0135     7.213     2.574     2.406  0.1955  0.2529  0.9475
 
              Baa    -0.0015    -0.804    -0.287    -0.268  0.7403 -0.3252  0.5884
    37 H(1)   Bbb    -0.0013    -0.707    -0.252    -0.236 -0.5411  0.2312  0.8086
              Bcc     0.0028     1.510     0.539     0.504  0.3990  0.9169  0.0048
 
              Baa    -0.0037    -1.982    -0.707    -0.661  0.8737 -0.2818  0.3966
    38 H(1)   Bbb    -0.0029    -1.570    -0.560    -0.524 -0.4199 -0.0249  0.9073
              Bcc     0.0067     3.552     1.267     1.185  0.2458  0.9592  0.1400
 
              Baa    -0.0081    -4.323    -1.543    -1.442  0.5064  0.6424 -0.5752
    39 H(1)   Bbb    -0.0051    -2.717    -0.970    -0.906  0.8157 -0.1405  0.5612
              Bcc     0.0132     7.040     2.512     2.348 -0.2797  0.7534  0.5951
 
              Baa    -0.0021    -1.103    -0.393    -0.368  0.0255  0.5297  0.8478
    40 H(1)   Bbb    -0.0016    -0.875    -0.312    -0.292 -0.3914  0.7857 -0.4791
              Bcc     0.0037     1.977     0.706     0.660  0.9199  0.3196 -0.2274
 
              Baa    -0.0044    -2.357    -0.841    -0.786  0.2509 -0.3422  0.9055
    41 H(1)   Bbb    -0.0034    -1.840    -0.657    -0.614  0.3913  0.8915  0.2285
              Bcc     0.0079     4.197     1.498     1.400  0.8854 -0.2970 -0.3575
 
              Baa    -0.0027     0.194     0.069     0.065  0.4470  0.8378  0.3135
    42 O(17)  Bbb    -0.0012     0.084     0.030     0.028 -0.2277 -0.2324  0.9456
              Bcc     0.0038    -0.278    -0.099    -0.093  0.8651 -0.4941  0.0869
 
              Baa    -0.0015    -0.827    -0.295    -0.276 -0.0850  0.5045  0.8592
    43 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.264  0.6974  0.6460 -0.3103
              Bcc     0.0030     1.617     0.577     0.539  0.7116 -0.5729  0.4068
 
              Baa    -0.0044    -2.364    -0.843    -0.788 -0.2436  0.9680 -0.0601
    44 H(1)   Bbb    -0.0035    -1.867    -0.666    -0.623 -0.3818 -0.0387  0.9235
              Bcc     0.0079     4.231     1.510     1.411  0.8916  0.2479  0.3790
 
              Baa    -0.0136    -7.281    -2.598    -2.429  0.3785 -0.0021  0.9256
    45 H(1)   Bbb    -0.0061    -3.243    -1.157    -1.082  0.7424 -0.5965 -0.3049
              Bcc     0.0197    10.524     3.755     3.510  0.5528  0.8026 -0.2242
 
              Baa    -0.0145    -7.733    -2.759    -2.579 -0.4575  0.8186 -0.3472
    46 H(1)   Bbb    -0.0052    -2.766    -0.987    -0.923  0.6004  0.5724  0.5584
              Bcc     0.0197    10.499     3.746     3.502 -0.6559 -0.0470  0.7534
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jun 15 16:16:14 2021, MaxMem=  4294967296 cpu:        26.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 3.38758287D-01-2.46010448D+00-2.47548188D+00
 Polarizability= 2.61190293D+02 2.09408542D+00 2.27825477D+02
                -4.93105579D+00-1.57585832D+00 2.20533275D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -11.2679   -7.9912   -0.0045   -0.0018    0.0052    5.2529
 Low frequencies ---   23.6816   25.7326   34.9393
 Diagonal vibrational polarizability:
      422.2767641     546.3950982     209.2641218
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     23.5153                25.4707                34.4016
 Red. masses --      5.0105                 5.4822                 5.1918
 Frc consts  --      0.0016                 0.0021                 0.0036
 IR Inten    --      1.4759                 2.5952                 0.5476
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01  -0.02     0.01  -0.04   0.03     0.01  -0.01  -0.03
     2   6     0.01  -0.07  -0.01     0.02  -0.07   0.09    -0.03   0.04   0.05
     3   6    -0.03  -0.10  -0.07     0.02  -0.10   0.17     0.03   0.08   0.13
     4   1    -0.06  -0.05  -0.09     0.07  -0.12   0.18     0.11   0.05   0.13
     5   1     0.00  -0.13  -0.07     0.04  -0.12   0.21     0.01   0.11   0.18
     6   1    -0.04  -0.14  -0.11    -0.03  -0.09   0.20     0.02   0.10   0.16
     7   6     0.07  -0.13   0.01    -0.04  -0.04   0.08    -0.14   0.06   0.05
     8   1     0.10  -0.11   0.05    -0.04  -0.02   0.02    -0.18   0.04  -0.01
     9   1     0.05  -0.17  -0.02    -0.10  -0.03   0.11    -0.16   0.08   0.07
    10   1     0.09  -0.17   0.02    -0.03  -0.06   0.12    -0.16   0.09   0.10
    11   6    -0.03  -0.04  -0.04    -0.07  -0.01   0.03    -0.02  -0.02  -0.04
    12   8    -0.01   0.00   0.00    -0.10   0.02  -0.03    -0.03  -0.03  -0.07
    13   7     0.01   0.03   0.04     0.04  -0.01  -0.04    -0.01  -0.05  -0.09
    14   1     0.02   0.08   0.06     0.09  -0.04  -0.05    -0.01  -0.10  -0.11
    15   1     0.05   0.00   0.08     0.04   0.00  -0.06    -0.04  -0.01  -0.13
    16  29     0.00   0.06   0.03     0.01   0.04  -0.07    -0.01  -0.04  -0.07
    17   1     0.00  -0.12  -0.11    -0.01  -0.05   0.16     0.00   0.10   0.02
    18   1     0.12  -0.10  -0.07     0.03  -0.04   0.19    -0.04   0.07  -0.17
    19   1     0.02  -0.04  -0.04     0.14   0.00   0.14    -0.03  -0.06  -0.15
    20   6     0.04  -0.09  -0.08     0.08  -0.02   0.18    -0.03   0.01  -0.12
    21   6    -0.02  -0.07  -0.08     0.04  -0.03   0.13     0.00   0.04  -0.01
    22   1    -0.13  -0.02  -0.07     0.16   0.02   0.08     0.01  -0.13   0.05
    23   6    -0.12  -0.06  -0.09     0.10  -0.01   0.11     0.02  -0.05   0.07
    24   1    -0.17  -0.05  -0.10     0.08  -0.01   0.08     0.04  -0.04   0.15
    25   8    -0.03  -0.04  -0.05    -0.09  -0.09   0.01     0.00   0.19   0.17
    26   6     0.01  -0.01  -0.02     0.00  -0.03   0.04    -0.01   0.06  -0.01
    27   1     0.02  -0.14  -0.13     0.11  -0.03   0.25    -0.03  -0.01  -0.11
    28   7     0.00   0.05   0.03     0.05   0.00  -0.01    -0.01   0.01  -0.03
    29   6    -0.03   0.01  -0.01    -0.06  -0.04  -0.01     0.02   0.09   0.05
    30   8    -0.05   0.05   0.03    -0.07  -0.01  -0.06     0.05   0.01   0.00
    31   1    -0.05  -0.03  -0.04    -0.13  -0.09  -0.02     0.02   0.20   0.20
    32   1    -0.14  -0.12  -0.13     0.13  -0.01   0.17     0.01  -0.06   0.07
    33   8     0.25   0.07   0.21     0.13   0.03  -0.08     0.15   0.00   0.21
    34   8     0.00   0.05   0.01     0.01   0.11  -0.11     0.05  -0.03  -0.04
    35  17    -0.02   0.07   0.03    -0.02   0.08  -0.11    -0.03  -0.10  -0.02
    36   1    -0.02   0.05   0.02     0.00   0.14  -0.09     0.06  -0.04  -0.05
    37   1     0.33  -0.03   0.28     0.15   0.00  -0.07     0.23  -0.10   0.29
    38   1     0.20   0.05   0.18     0.09   0.06  -0.10     0.13  -0.05   0.18
    39   1    -0.01   0.05   0.00     0.01   0.11  -0.14     0.08   0.00  -0.02
    40   1     0.03  -0.04   0.02     0.08  -0.08   0.07    -0.01   0.02   0.03
    41   1    -0.06   0.02  -0.04     0.04  -0.05   0.04     0.08  -0.02  -0.02
    42   8    -0.06  -0.10  -0.11    -0.10  -0.03   0.09    -0.02   0.00  -0.01
    43   1    -0.06  -0.11  -0.12    -0.15  -0.01   0.09    -0.03   0.00  -0.02
    44   1     0.08  -0.01  -0.02    -0.05  -0.05   0.06    -0.01   0.11  -0.05
    45   1     0.03   0.06   0.07     0.08   0.00  -0.02    -0.03   0.01  -0.04
    46   1    -0.04   0.09   0.01     0.09   0.00  -0.01     0.02   0.01  -0.03
                      4                      5                      6
                      A                      A                      A
 Frequencies --     35.9920                44.3973                51.7122
 Red. masses --      4.2615                 4.4285                 7.7097
 Frc consts  --      0.0033                 0.0051                 0.0121
 IR Inten    --      0.3173                 3.3958                15.0053
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.05  -0.02    -0.04   0.00   0.04    -0.03   0.05   0.01
     2   6    -0.03   0.08   0.07    -0.02  -0.02  -0.06     0.00  -0.01   0.02
     3   6     0.00   0.14   0.03    -0.06  -0.06  -0.11    -0.05  -0.04  -0.07
     4   1     0.04   0.22  -0.01    -0.14  -0.08  -0.09    -0.09   0.05  -0.11
     5   1    -0.02   0.17   0.11    -0.05  -0.09  -0.18    -0.01  -0.08  -0.04
     6   1     0.00   0.09  -0.03    -0.04  -0.05  -0.11    -0.07  -0.11  -0.14
     7   6    -0.09  -0.03   0.13     0.08   0.01  -0.08     0.07  -0.12   0.07
     8   1    -0.11  -0.07   0.16     0.11   0.03  -0.05     0.11  -0.10   0.13
     9   1    -0.09  -0.09   0.08     0.12   0.03  -0.07     0.05  -0.18   0.01
    10   1    -0.10  -0.01   0.21     0.09  -0.01  -0.16     0.10  -0.16   0.09
    11   6     0.00  -0.04  -0.10    -0.02   0.03   0.07    -0.04   0.03  -0.01
    12   8     0.01  -0.07  -0.08    -0.04  -0.01   0.03     0.01   0.13   0.09
    13   7    -0.03   0.03   0.03    -0.03   0.01   0.07     0.00   0.09   0.06
    14   1    -0.04   0.09   0.05    -0.02   0.05   0.08     0.04   0.18   0.09
    15   1    -0.04   0.00   0.08    -0.04  -0.01   0.10    -0.01   0.03   0.14
    16  29    -0.01  -0.02   0.01    -0.03  -0.03   0.00    -0.02   0.06  -0.05
    17   1     0.00   0.05   0.04    -0.03   0.13   0.05    -0.03   0.08   0.12
    18   1    -0.08   0.07   0.18    -0.17   0.11   0.00    -0.11   0.05  -0.08
    19   1    -0.03   0.14   0.15    -0.08   0.04  -0.02     0.02  -0.09  -0.10
    20   6    -0.04   0.12   0.14    -0.09   0.10   0.01    -0.02  -0.01  -0.02
    21   6     0.00   0.08   0.04    -0.02   0.08   0.02     0.00   0.01   0.05
    22   1     0.07   0.19  -0.02     0.08   0.02   0.01     0.11  -0.16   0.08
    23   6     0.07   0.16  -0.02     0.08   0.07   0.04     0.10  -0.07   0.13
    24   1     0.09   0.13  -0.09     0.13   0.06   0.04     0.14  -0.06   0.19
    25   8     0.05  -0.09  -0.12     0.02   0.04  -0.01    -0.10   0.09   0.11
    26   6    -0.01  -0.01   0.01    -0.04   0.01  -0.03    -0.04   0.01  -0.02
    27   1    -0.02   0.18   0.17    -0.07   0.15   0.06     0.01   0.00   0.05
    28   7    -0.01  -0.02   0.01    -0.04  -0.07  -0.07     0.00  -0.01  -0.08
    29   6     0.02  -0.05  -0.05     0.00   0.00  -0.01    -0.05   0.02  -0.02
    30   8     0.02  -0.05  -0.03     0.01  -0.02   0.00    -0.02  -0.04  -0.14
    31   1     0.06  -0.11  -0.15     0.04   0.04   0.01    -0.11   0.08   0.10
    32   1     0.07   0.22   0.00     0.09   0.13   0.07     0.11  -0.05   0.17
    33   8     0.08  -0.01   0.05     0.25  -0.04  -0.01    -0.05  -0.04  -0.03
    34   8    -0.03  -0.05   0.05    -0.11  -0.11   0.07    -0.14   0.08  -0.05
    35  17     0.01  -0.01   0.00     0.05   0.03  -0.05     0.24  -0.13   0.11
    36   1    -0.03  -0.05   0.05    -0.11  -0.13   0.06    -0.11   0.08  -0.06
    37   1     0.12  -0.05   0.06     0.39  -0.17   0.00    -0.08   0.00  -0.08
    38   1     0.07  -0.01   0.04     0.24   0.00  -0.01     0.04  -0.08   0.01
    39   1    -0.02  -0.04   0.05    -0.10  -0.11   0.09    -0.16   0.05  -0.04
    40   1    -0.04   0.14   0.14    -0.04  -0.04  -0.07     0.02   0.05   0.08
    41   1     0.03   0.12  -0.07    -0.10  -0.02   0.05    -0.06   0.08  -0.02
    42   8    -0.01  -0.09  -0.19     0.02   0.10   0.14    -0.10  -0.10  -0.15
    43   1     0.00  -0.14  -0.23     0.02   0.10   0.15    -0.10  -0.09  -0.14
    44   1    -0.06  -0.05   0.04    -0.11   0.03  -0.04    -0.09   0.03  -0.03
    45   1    -0.01  -0.02   0.01    -0.04  -0.07  -0.13     0.01  -0.01  -0.12
    46   1     0.00  -0.02   0.01    -0.03  -0.13  -0.04     0.01  -0.06  -0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --     75.7450                76.9034                84.6339
 Red. masses --      6.9505                 2.9069                 3.7958
 Frc consts  --      0.0235                 0.0101                 0.0160
 IR Inten    --     12.6860                 0.4094                 4.1910
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11  -0.05   0.03     0.01   0.00   0.01    -0.02  -0.03  -0.04
     2   6     0.09   0.00   0.03     0.01   0.00   0.01    -0.02  -0.03  -0.06
     3   6     0.13   0.04   0.05     0.01   0.00   0.00     0.01  -0.08   0.15
     4   1     0.15   0.03   0.06     0.00   0.01  -0.01     0.05  -0.30   0.25
     5   1     0.10   0.08   0.05     0.01   0.00   0.00    -0.01  -0.07   0.05
     6   1     0.16   0.06   0.06     0.01   0.00  -0.01     0.01   0.07   0.32
     7   6     0.06   0.01   0.03     0.01  -0.01   0.01    -0.11   0.16  -0.14
     8   1     0.03  -0.02   0.03     0.01  -0.01   0.02    -0.11   0.23  -0.29
     9   1     0.08   0.02   0.04     0.02  -0.01   0.01    -0.21   0.26  -0.03
    10   1     0.04   0.04   0.04     0.01  -0.01   0.01    -0.09   0.12  -0.16
    11   6     0.15  -0.03   0.06     0.01  -0.01   0.01    -0.01   0.00  -0.01
    12   8     0.20   0.01   0.15     0.01  -0.01   0.00     0.04   0.11   0.11
    13   7     0.09  -0.08   0.01     0.01  -0.01   0.01    -0.02  -0.03  -0.05
    14   1     0.11  -0.09   0.01     0.02   0.01   0.01    -0.06  -0.09  -0.08
    15   1     0.07  -0.07   0.00     0.00  -0.01   0.02     0.02   0.01  -0.12
    16  29    -0.01  -0.01  -0.04    -0.01  -0.01  -0.03    -0.01   0.01   0.04
    17   1    -0.10   0.09   0.07    -0.05  -0.21  -0.08     0.00   0.01  -0.02
    18   1    -0.17   0.07  -0.03     0.26  -0.14   0.28    -0.02   0.01   0.01
    19   1    -0.06  -0.01  -0.06     0.12   0.19   0.27    -0.04   0.03   0.02
    20   6    -0.10   0.04   0.00     0.13  -0.02   0.17    -0.02   0.02   0.00
    21   6    -0.08   0.04   0.03    -0.02  -0.03  -0.03    -0.01   0.01  -0.01
    22   1     0.02  -0.05   0.03    -0.06   0.35  -0.15    -0.02   0.04  -0.02
    23   6     0.00   0.00   0.06    -0.15   0.12  -0.16    -0.02   0.03  -0.03
    24   1     0.03   0.01   0.09    -0.34   0.12  -0.32    -0.02   0.02  -0.04
    25   8    -0.17  -0.02  -0.08    -0.06   0.09   0.12     0.03   0.00  -0.01
    26   6    -0.11   0.04  -0.04    -0.02   0.01  -0.01     0.00   0.00   0.00
    27   1    -0.07   0.06   0.06     0.10  -0.08   0.10    -0.03   0.03  -0.02
    28   7    -0.08   0.02  -0.08    -0.01   0.00  -0.02    -0.01  -0.03   0.01
    29   6    -0.15   0.05  -0.03    -0.03   0.03   0.03     0.01   0.00   0.02
    30   8    -0.19   0.12   0.01    -0.02   0.01   0.00     0.01   0.01   0.06
    31   1    -0.21   0.00  -0.07    -0.06   0.11   0.15     0.04   0.01   0.01
    32   1     0.02   0.03   0.10    -0.13   0.00  -0.12    -0.02   0.03  -0.03
    33   8    -0.01   0.00   0.07     0.01  -0.01  -0.03     0.10  -0.05  -0.11
    34   8    -0.02  -0.18  -0.15    -0.01  -0.06   0.00     0.02  -0.01   0.01
    35  17    -0.03   0.08   0.04     0.05  -0.02   0.00     0.04   0.01   0.04
    36   1     0.03  -0.23  -0.19     0.00  -0.09  -0.01     0.07  -0.04  -0.02
    37   1     0.03  -0.06   0.12     0.02  -0.01  -0.05     0.14  -0.06  -0.18
    38   1     0.00  -0.06   0.05     0.03   0.00  -0.02     0.10   0.04  -0.08
    39   1    -0.05  -0.22  -0.09     0.01  -0.05   0.03    -0.02  -0.06   0.07
    40   1     0.07  -0.01   0.03     0.00   0.00   0.01     0.03  -0.14  -0.18
    41   1     0.14  -0.06   0.04     0.01   0.00   0.01    -0.03  -0.05  -0.03
    42   8     0.16  -0.07  -0.03     0.02   0.00   0.01    -0.07  -0.12  -0.13
    43   1     0.21  -0.05   0.00     0.02   0.00   0.01    -0.06  -0.09  -0.10
    44   1    -0.15   0.04  -0.04     0.00   0.03  -0.03     0.00   0.01   0.00
    45   1    -0.08   0.02  -0.10    -0.02   0.00  -0.03     0.00  -0.03  -0.03
    46   1    -0.06   0.00  -0.07     0.00   0.00  -0.02    -0.03  -0.07   0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --     98.1649               108.4046               113.1929
 Red. masses --      4.4583                 5.9023                10.3078
 Frc consts  --      0.0253                 0.0409                 0.0778
 IR Inten    --      3.6426                 5.5227                 6.5433
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03   0.00    -0.02   0.02   0.00    -0.02  -0.02  -0.04
     2   6     0.01  -0.02  -0.02    -0.02   0.02   0.03    -0.04  -0.01   0.00
     3   6     0.00  -0.10   0.10    -0.04   0.03  -0.06    -0.03   0.03  -0.07
     4   1    -0.02  -0.25   0.17    -0.03   0.19  -0.14     0.00   0.16  -0.13
     5   1     0.00  -0.12  -0.01    -0.01   0.00   0.06    -0.02   0.03   0.04
     6   1    -0.01   0.01   0.22    -0.10  -0.09  -0.18    -0.06  -0.06  -0.16
     7   6     0.00   0.10  -0.08     0.00  -0.10   0.09    -0.05  -0.10   0.05
     8   1     0.04   0.18  -0.17    -0.01  -0.14   0.16    -0.09  -0.16   0.09
     9   1    -0.08   0.16   0.00     0.03  -0.17   0.02    -0.01  -0.15  -0.01
    10   1     0.05   0.03  -0.10    -0.01  -0.09   0.13    -0.09  -0.05   0.08
    11   6    -0.04   0.00  -0.04    -0.04   0.10   0.06    -0.06  -0.01  -0.03
    12   8    -0.07  -0.06  -0.11     0.02   0.27   0.19    -0.11  -0.09  -0.14
    13   7     0.01   0.06   0.02    -0.01   0.02  -0.07    -0.01  -0.02  -0.12
    14   1     0.03   0.11   0.04     0.02   0.00  -0.08    -0.02  -0.11  -0.15
    15   1     0.02   0.03   0.06    -0.03   0.04  -0.09     0.00   0.03  -0.19
    16  29     0.00   0.05  -0.04     0.00   0.03  -0.07    -0.01   0.03  -0.03
    17   1    -0.01  -0.03   0.05     0.04  -0.04   0.00    -0.03   0.03   0.02
    18   1     0.04  -0.02   0.01     0.10  -0.03   0.03    -0.03   0.03   0.00
    19   1     0.10  -0.03  -0.01     0.12   0.01   0.01    -0.03   0.02   0.00
    20   6     0.06  -0.03   0.02     0.10  -0.02   0.02    -0.03   0.02   0.01
    21   6     0.02  -0.02   0.02     0.06  -0.02  -0.02    -0.03   0.02   0.02
    22   1     0.07  -0.05   0.01     0.12   0.03  -0.05     0.00   0.03   0.00
    23   6     0.05  -0.04   0.03     0.08   0.00  -0.03    -0.02   0.02   0.02
    24   1     0.03  -0.03   0.04     0.04   0.00  -0.06    -0.05   0.03   0.02
    25   8    -0.03  -0.05  -0.07     0.07  -0.01  -0.05     0.03  -0.09  -0.19
    26   6     0.00   0.00  -0.02     0.05  -0.01  -0.04    -0.03   0.03   0.00
    27   1     0.08  -0.06   0.06     0.11  -0.03   0.03    -0.03   0.02   0.01
    28   7     0.02   0.03  -0.03     0.05  -0.04  -0.05    -0.02   0.00  -0.03
    29   6    -0.03   0.00  -0.03     0.05   0.01   0.00    -0.06   0.08   0.10
    30   8    -0.04   0.04  -0.01     0.03   0.04   0.07    -0.16   0.26   0.42
    31   1    -0.05  -0.04  -0.08     0.07   0.00  -0.02     0.00  -0.03  -0.09
    32   1     0.06  -0.05   0.06     0.09  -0.02   0.01    -0.02   0.00   0.04
    33   8    -0.12   0.09   0.13    -0.01  -0.15   0.04     0.07  -0.10  -0.10
    34   8     0.02  -0.22   0.18     0.07  -0.15   0.09     0.21   0.05  -0.09
    35  17     0.08   0.00  -0.01    -0.13  -0.03  -0.01     0.15  -0.11   0.11
    36   1     0.04  -0.37   0.11     0.17  -0.33  -0.01     0.14   0.00  -0.08
    37   1    -0.17   0.11   0.19    -0.06  -0.11   0.07     0.07  -0.06  -0.22
    38   1    -0.08  -0.04   0.11    -0.04  -0.17   0.01     0.12  -0.01  -0.03
    39   1     0.11  -0.17   0.31     0.08  -0.20   0.30     0.12  -0.02  -0.10
    40   1     0.07  -0.09  -0.10    -0.03   0.08   0.10    -0.05   0.04   0.06
    41   1    -0.05   0.04  -0.02     0.00  -0.02   0.03     0.01  -0.05  -0.02
    42   8    -0.03   0.03   0.01    -0.11  -0.01  -0.01    -0.02   0.10   0.11
    43   1    -0.06   0.00  -0.03    -0.10   0.07   0.06    -0.04   0.10   0.10
    44   1     0.00  -0.01  -0.01     0.04   0.01  -0.05    -0.05   0.07  -0.02
    45   1     0.03   0.03   0.00     0.06  -0.04  -0.08    -0.01   0.00  -0.07
    46   1     0.04   0.06  -0.04     0.05  -0.07  -0.04    -0.01  -0.04  -0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    117.4218               125.9193               143.3250
 Red. masses --      4.2434                 9.7694                 4.7947
 Frc consts  --      0.0345                 0.0913                 0.0580
 IR Inten    --      0.4458                27.4278                11.4293
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.04  -0.01     0.06   0.05   0.00    -0.03  -0.08   0.00
     2   6    -0.03   0.00   0.00     0.09   0.00   0.02    -0.07  -0.02  -0.02
     3   6    -0.01   0.05  -0.06     0.07  -0.06   0.08    -0.03   0.06  -0.05
     4   1     0.01   0.15  -0.11     0.06  -0.13   0.11     0.00   0.09  -0.07
     5   1    -0.02   0.06   0.03     0.08  -0.08   0.03    -0.06   0.11  -0.03
     6   1    -0.02  -0.02  -0.13     0.06  -0.02   0.13     0.02   0.04  -0.08
     7   6    -0.05  -0.06   0.04     0.10   0.01   0.01    -0.11  -0.01  -0.02
     8   1    -0.08  -0.13   0.08     0.14   0.08  -0.02    -0.17  -0.10   0.01
     9   1     0.01  -0.10  -0.01     0.02   0.02   0.03    -0.02  -0.01  -0.03
    10   1    -0.08  -0.01   0.05     0.15  -0.05   0.02    -0.17   0.08  -0.03
    11   6    -0.01   0.01   0.03     0.02   0.00  -0.06     0.00  -0.06   0.03
    12   8     0.01   0.04   0.06    -0.04  -0.12  -0.19     0.01  -0.09   0.04
    13   7    -0.02  -0.05  -0.07     0.07   0.08   0.02    -0.04  -0.08  -0.02
    14   1    -0.03  -0.14  -0.10     0.09   0.12   0.03    -0.07  -0.16  -0.04
    15   1     0.00   0.00  -0.15     0.10   0.06   0.04     0.02  -0.04  -0.09
    16  29    -0.02   0.02   0.01     0.00   0.14   0.01    -0.01   0.02   0.05
    17   1    -0.02   0.03  -0.01    -0.01   0.03  -0.02     0.00  -0.03   0.08
    18   1    -0.09   0.02  -0.04    -0.09   0.03  -0.03     0.25  -0.02  -0.02
    19   1    -0.12  -0.03  -0.02    -0.08   0.00  -0.03     0.32   0.00  -0.05
    20   6    -0.09   0.01  -0.02    -0.07   0.03  -0.03     0.24  -0.05   0.00
    21   6    -0.05   0.01   0.01    -0.03   0.02  -0.02     0.08   0.00   0.01
    22   1    -0.13  -0.05   0.05    -0.05   0.00   0.00     0.18  -0.03   0.00
    23   6    -0.08  -0.01   0.02    -0.03   0.02  -0.02     0.11  -0.05   0.05
    24   1    -0.03  -0.01   0.05     0.01   0.01  -0.01     0.03  -0.02   0.07
    25   8    -0.05  -0.02   0.02    -0.09   0.03   0.06    -0.01   0.04  -0.08
    26   6    -0.03  -0.01   0.05    -0.03   0.00  -0.01     0.03   0.08  -0.05
    27   1    -0.10   0.02  -0.05    -0.07   0.05  -0.02     0.27  -0.16   0.07
    28   7    -0.02   0.06   0.08    -0.01   0.02  -0.01     0.02   0.08  -0.04
    29   6    -0.02  -0.04  -0.03    -0.04  -0.02  -0.06     0.01   0.08  -0.07
    30   8     0.01  -0.10  -0.15    -0.01  -0.07  -0.20     0.00   0.10  -0.09
    31   1    -0.04  -0.06  -0.05    -0.10   0.01   0.01    -0.04   0.04  -0.11
    32   1    -0.10   0.02  -0.03    -0.04   0.05  -0.04     0.14  -0.12   0.13
    33   8     0.07   0.17  -0.09     0.12  -0.36  -0.14     0.07   0.12  -0.11
    34   8     0.25  -0.08   0.06     0.09  -0.03   0.06    -0.13  -0.05   0.03
    35  17     0.06  -0.01   0.00    -0.18  -0.08   0.18    -0.06  -0.06   0.09
    36   1     0.31  -0.28  -0.04     0.06  -0.18   0.01    -0.12   0.03   0.05
    37   1     0.12   0.14  -0.14     0.03  -0.17  -0.41     0.09   0.13  -0.17
    38   1     0.06   0.25  -0.07     0.11  -0.07  -0.05     0.06   0.21  -0.08
    39   1     0.28  -0.11   0.27     0.08  -0.07   0.17    -0.05   0.03  -0.04
    40   1    -0.06   0.03   0.04     0.15  -0.02   0.01    -0.13  -0.01  -0.01
    41   1     0.02  -0.07   0.01     0.05   0.09  -0.03    -0.02  -0.10   0.01
    42   8     0.00   0.01   0.04     0.06   0.08   0.03     0.04  -0.02   0.04
    43   1     0.01   0.05   0.08     0.02   0.02  -0.03     0.07  -0.02   0.05
    44   1     0.00  -0.05   0.08    -0.02  -0.02   0.00     0.04   0.08  -0.06
    45   1    -0.01   0.06   0.13     0.05   0.03  -0.05     0.01   0.08  -0.05
    46   1    -0.02   0.11   0.06    -0.06  -0.05   0.01     0.00   0.08  -0.05
                     16                     17                     18
                      A                      A                      A
 Frequencies --    154.2471               161.6232               183.9390
 Red. masses --      6.0672                 4.2732                 3.7910
 Frc consts  --      0.0850                 0.0658                 0.0756
 IR Inten    --     26.9208                 6.2084                28.4496
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.07  -0.02    -0.03   0.05   0.11     0.00   0.03  -0.02
     2   6     0.10   0.01   0.02    -0.02   0.04   0.03     0.01   0.00   0.00
     3   6     0.07  -0.06   0.06    -0.06   0.00   0.00     0.00  -0.03   0.02
     4   1     0.07  -0.07   0.06    -0.17  -0.14   0.09     0.00  -0.02   0.02
     5   1     0.10  -0.11   0.08    -0.07   0.00  -0.19     0.01  -0.05   0.02
     6   1     0.01  -0.06   0.08     0.03   0.10   0.09    -0.03  -0.03   0.02
     7   6     0.12  -0.02   0.04     0.09   0.12  -0.02     0.01  -0.02   0.01
     8   1     0.18   0.07   0.01     0.15   0.19  -0.01     0.03   0.02   0.00
     9   1     0.02  -0.03   0.04     0.09   0.16   0.02    -0.04  -0.03   0.01
    10   1     0.19  -0.11   0.07     0.13   0.06  -0.12     0.04  -0.06   0.04
    11   6     0.03   0.07  -0.04     0.00  -0.02   0.06    -0.01   0.02  -0.02
    12   8     0.02   0.11  -0.06     0.02  -0.06   0.08    -0.01   0.02  -0.03
    13   7     0.05   0.06  -0.03    -0.04   0.05   0.21     0.00   0.02  -0.02
    14   1     0.09   0.11  -0.01     0.07   0.30   0.30    -0.03   0.00  -0.03
    15   1     0.01   0.03   0.02    -0.15  -0.10   0.44     0.01   0.04  -0.04
    16  29     0.02  -0.02  -0.06    -0.04  -0.03  -0.05     0.01  -0.01   0.05
    17   1     0.01   0.01  -0.01    -0.02  -0.01   0.03     0.03  -0.03  -0.07
    18   1    -0.02   0.01  -0.01     0.06  -0.01   0.00    -0.26  -0.01   0.01
    19   1    -0.14   0.00   0.04     0.08   0.00  -0.01     0.02  -0.05  -0.09
    20   6    -0.08   0.01  -0.01     0.05  -0.02   0.01    -0.05   0.01   0.00
    21   6    -0.04   0.01   0.03     0.00   0.00   0.01     0.04  -0.05  -0.09
    22   1    -0.16  -0.01   0.07     0.05   0.00  -0.01     0.14  -0.03  -0.13
    23   6    -0.12  -0.01   0.04     0.01  -0.02   0.02     0.21   0.04  -0.15
    24   1    -0.11   0.00   0.06    -0.03   0.00   0.02     0.40  -0.03  -0.21
    25   8     0.05  -0.05  -0.03     0.01   0.01  -0.05    -0.09   0.00   0.11
    26   6     0.00   0.01   0.09    -0.01   0.02  -0.02     0.02  -0.11  -0.11
    27   1    -0.11   0.01  -0.08     0.06  -0.05   0.03     0.01   0.14   0.16
    28   7     0.00   0.04   0.09    -0.01   0.01  -0.03     0.01  -0.09  -0.09
    29   6     0.01  -0.01   0.06    -0.01   0.02  -0.01    -0.04  -0.04   0.00
    30   8     0.01   0.00   0.11    -0.01   0.02   0.02    -0.07   0.01   0.06
    31   1     0.07  -0.06  -0.04     0.02   0.01  -0.04    -0.15   0.08   0.23
    32   1    -0.14  -0.03  -0.02     0.03  -0.05   0.06     0.21   0.26  -0.16
    33   8     0.08   0.24  -0.13     0.03   0.06  -0.05    -0.01   0.18  -0.02
    34   8    -0.21  -0.08   0.04     0.21   0.11  -0.02     0.05   0.02  -0.02
    35  17    -0.09  -0.15   0.02    -0.06  -0.08  -0.02    -0.04  -0.03   0.04
    36   1    -0.15   0.07   0.07     0.09  -0.05  -0.04     0.02  -0.06  -0.03
    37   1     0.19   0.15  -0.16     0.08   0.00  -0.01     0.13  -0.03   0.18
    38   1     0.02   0.38  -0.11     0.00   0.06  -0.07    -0.05   0.04  -0.08
    39   1    -0.07   0.06  -0.06     0.12   0.01   0.04    -0.08  -0.12   0.03
    40   1     0.17   0.02   0.03    -0.05   0.00  -0.01     0.04   0.01   0.01
    41   1     0.08   0.08  -0.03    -0.09   0.10   0.08     0.00   0.03  -0.02
    42   8    -0.01   0.03  -0.03     0.01  -0.07  -0.05    -0.01   0.03  -0.01
    43   1    -0.05   0.04  -0.04     0.03  -0.13  -0.10    -0.01   0.03  -0.01
    44   1     0.02  -0.01   0.10    -0.02   0.03  -0.03     0.04  -0.09  -0.13
    45   1    -0.03   0.04   0.16    -0.02   0.01  -0.03     0.05  -0.09  -0.14
    46   1     0.07   0.14   0.06    -0.01   0.01  -0.03    -0.07  -0.16  -0.07
                     19                     20                     21
                      A                      A                      A
 Frequencies --    189.2331               199.8093               209.0350
 Red. masses --      7.5310                 3.1687                 1.6437
 Frc consts  --      0.1589                 0.0745                 0.0423
 IR Inten    --     24.2577                36.2129               106.5960
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.13   0.03     0.02  -0.03   0.06    -0.04   0.01  -0.02
     2   6    -0.04  -0.05  -0.02     0.00   0.03  -0.01    -0.03  -0.02   0.00
     3   6     0.04   0.08  -0.03     0.02   0.10  -0.06    -0.05  -0.06   0.02
     4   1     0.06   0.04  -0.02     0.06   0.22  -0.13    -0.11  -0.18   0.09
     5   1    -0.03   0.18  -0.08     0.02   0.11   0.06    -0.06  -0.05  -0.12
     6   1     0.15   0.11  -0.02    -0.01   0.00  -0.16     0.01   0.04   0.11
     7   6    -0.09   0.00  -0.04     0.04   0.10  -0.05    -0.06  -0.06   0.03
     8   1    -0.20  -0.16   0.02    -0.03  -0.04   0.04    -0.01   0.04  -0.04
     9   1     0.10   0.02  -0.04     0.27   0.14  -0.04    -0.22  -0.08   0.03
    10   1    -0.21   0.18  -0.09    -0.06   0.25  -0.18     0.01  -0.17   0.12
    11   6     0.05  -0.11   0.06    -0.03  -0.04   0.04     0.02   0.02  -0.01
    12   8     0.07  -0.13   0.09    -0.06   0.00   0.00     0.04   0.00   0.04
    13   7     0.02  -0.09   0.04     0.03  -0.03   0.03    -0.03   0.02   0.02
    14   1     0.08  -0.06   0.05     0.05  -0.03   0.02    -0.03   0.07   0.04
    15   1     0.07  -0.11   0.05     0.02  -0.03   0.02    -0.04  -0.01   0.07
    16  29    -0.08   0.18  -0.11     0.06  -0.02  -0.01     0.00  -0.02  -0.01
    17   1     0.07  -0.03  -0.07     0.06   0.03  -0.05     0.03   0.01  -0.02
    18   1    -0.17  -0.02   0.04    -0.08   0.04  -0.04    -0.01   0.01  -0.02
    19   1    -0.14  -0.03   0.03    -0.09  -0.01  -0.03    -0.02   0.00  -0.01
    20   6    -0.11   0.00   0.02    -0.06   0.03  -0.04    -0.01   0.01  -0.02
    21   6     0.02  -0.04  -0.03     0.02   0.01  -0.03     0.02   0.00  -0.01
    22   1    -0.06  -0.03  -0.01    -0.09  -0.03   0.02    -0.03  -0.03   0.01
    23   6     0.04   0.02  -0.08     0.02   0.03  -0.05     0.03   0.01  -0.02
    24   1     0.19  -0.03  -0.10     0.16   0.00  -0.04     0.11   0.00  -0.01
    25   8     0.10  -0.04   0.08    -0.11  -0.05   0.05    -0.03  -0.02   0.02
    26   6     0.04  -0.11   0.03     0.04   0.00   0.01     0.03   0.00   0.01
    27   1    -0.11   0.11   0.02    -0.06   0.09  -0.06    -0.01   0.03  -0.03
    28   7     0.05  -0.06   0.03     0.05   0.07   0.04     0.02   0.03   0.03
    29   6     0.06  -0.09   0.07    -0.04   0.01   0.01     0.00   0.00   0.00
    30   8     0.06  -0.09   0.14    -0.07   0.08  -0.01    -0.01   0.03   0.00
    31   1     0.12  -0.01   0.15    -0.19  -0.03   0.04    -0.06  -0.01   0.02
    32   1     0.01   0.16  -0.16    -0.02   0.16  -0.14     0.01   0.09  -0.07
    33   8     0.00   0.06   0.01     0.03  -0.06   0.01     0.04  -0.04   0.02
    34   8    -0.10   0.06   0.05    -0.03  -0.01   0.08     0.00  -0.01   0.00
    35  17     0.00  -0.03  -0.01     0.00  -0.03  -0.04     0.00   0.00  -0.01
    36   1    -0.07   0.03   0.03    -0.06   0.05   0.11    -0.02   0.02   0.02
    37   1    -0.12   0.17   0.00    -0.25   0.30  -0.21    -0.43   0.55  -0.33
    38   1     0.00   0.04   0.00     0.06   0.08   0.07     0.14   0.13   0.14
    39   1    -0.11   0.04   0.09     0.10   0.13  -0.01     0.06   0.06  -0.04
    40   1    -0.13  -0.07  -0.03    -0.09   0.01  -0.03     0.01   0.00   0.01
    41   1    -0.02  -0.14   0.04     0.03  -0.04   0.06    -0.06   0.03  -0.03
    42   8     0.12  -0.07   0.04    -0.11  -0.13   0.03     0.07   0.07  -0.03
    43   1     0.17  -0.07   0.07    -0.18  -0.13   0.00     0.13   0.07   0.00
    44   1     0.07  -0.10   0.02     0.08  -0.03   0.03     0.05  -0.01   0.01
    45   1     0.13  -0.06   0.02     0.05   0.07   0.13     0.02   0.03   0.08
    46   1     0.05  -0.06   0.03     0.08   0.16   0.01     0.03   0.08   0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    211.9627               216.6600               239.1429
 Red. masses --      5.3478                 1.8024                 1.3851
 Frc consts  --      0.1416                 0.0498                 0.0467
 IR Inten    --     20.3558                55.9280                 8.5091
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.04  -0.05     0.04   0.00   0.00    -0.01   0.00  -0.03
     2   6     0.02  -0.04  -0.02     0.04   0.01   0.00     0.00  -0.02  -0.03
     3   6     0.05  -0.03   0.04     0.05   0.02   0.01    -0.01  -0.06   0.03
     4   1     0.07  -0.10   0.07     0.11   0.10  -0.04     0.20   0.30  -0.16
     5   1     0.03   0.00   0.00     0.07   0.01   0.11     0.09  -0.17   0.50
     6   1     0.08   0.03   0.09    -0.01  -0.04  -0.04    -0.33  -0.33  -0.18
     7   6    -0.05  -0.08   0.01     0.07   0.02  -0.01    -0.06   0.01  -0.03
     8   1    -0.05  -0.06  -0.02     0.05  -0.01   0.02    -0.19  -0.18   0.03
     9   1    -0.12  -0.11   0.00     0.13   0.03  -0.01     0.13   0.02  -0.05
    10   1    -0.03  -0.10   0.09     0.04   0.06  -0.04    -0.20   0.20  -0.07
    11   6     0.07   0.00  -0.02     0.01   0.00  -0.01     0.02   0.00  -0.02
    12   8     0.09   0.05   0.03     0.00   0.02  -0.03     0.03   0.01   0.00
    13   7     0.00  -0.04   0.00     0.02  -0.02  -0.03     0.00   0.03   0.05
    14   1    -0.04  -0.03   0.00    -0.01  -0.08  -0.05     0.03   0.15   0.10
    15   1     0.03  -0.03  -0.01     0.03   0.02  -0.08    -0.01  -0.05   0.16
    16  29     0.01   0.02   0.05    -0.03   0.01   0.04     0.00  -0.02  -0.02
    17   1    -0.04   0.01   0.02    -0.07  -0.02   0.04    -0.01   0.00   0.00
    18   1    -0.06   0.02  -0.02    -0.02  -0.02   0.03     0.02  -0.01   0.01
    19   1     0.02  -0.01  -0.04     0.06  -0.01   0.00    -0.03   0.01   0.02
    20   6    -0.02   0.01   0.00     0.01  -0.02   0.03    -0.01   0.00   0.00
    21   6    -0.03   0.01   0.01    -0.04  -0.01   0.01     0.00   0.00   0.00
    22   1     0.02   0.04  -0.01     0.10   0.03  -0.04     0.05   0.03  -0.03
    23   6    -0.03   0.01   0.01     0.00  -0.02   0.02     0.00   0.00   0.00
    24   1    -0.09   0.02   0.00    -0.11   0.00   0.00    -0.06   0.01  -0.01
    25   8    -0.09   0.00  -0.04     0.04   0.05  -0.04     0.00   0.00   0.00
    26   6    -0.04   0.03  -0.03    -0.06  -0.01  -0.04    -0.01   0.00   0.00
    27   1     0.00   0.01   0.05     0.03  -0.04   0.09    -0.02   0.00  -0.03
    28   7     0.00   0.04  -0.05    -0.05  -0.05  -0.06     0.00  -0.01  -0.01
    29   6    -0.07   0.03  -0.03    -0.01   0.00  -0.02     0.00   0.00   0.00
    30   8    -0.08   0.05   0.00     0.01  -0.05   0.03     0.00  -0.01   0.00
    31   1    -0.11   0.01  -0.04     0.09   0.05  -0.01     0.00   0.00   0.00
    32   1    -0.01  -0.04   0.05     0.04  -0.10   0.12     0.02  -0.05   0.05
    33   8    -0.02  -0.04  -0.01     0.03   0.01   0.04     0.00   0.01   0.00
    34   8     0.00   0.18   0.27     0.02   0.04   0.01     0.02   0.03   0.03
    35  17     0.01  -0.12  -0.16     0.00  -0.02  -0.03    -0.01   0.02   0.03
    36   1     0.03   0.20   0.27     0.07  -0.01  -0.03    -0.10  -0.02   0.06
    37   1     0.24  -0.40   0.27    -0.44   0.58  -0.27    -0.02   0.04  -0.02
    38   1    -0.13  -0.18  -0.12     0.16   0.10   0.14     0.02   0.01   0.01
    39   1    -0.05   0.13   0.30    -0.12  -0.11   0.10     0.00   0.03   0.00
    40   1     0.05  -0.03  -0.01     0.04   0.01   0.00     0.04  -0.03  -0.04
    41   1     0.01  -0.03  -0.06     0.06  -0.01   0.01    -0.05   0.03  -0.05
    42   8     0.10   0.04  -0.01    -0.02  -0.03   0.01     0.03   0.02   0.00
    43   1     0.15   0.08   0.04    -0.05  -0.02   0.00     0.03   0.05   0.03
    44   1    -0.05   0.03  -0.03    -0.09   0.01  -0.05    -0.01   0.00  -0.01
    45   1     0.00   0.04  -0.07    -0.01  -0.05  -0.14    -0.01  -0.01  -0.01
    46   1    -0.01   0.01  -0.04    -0.08  -0.13  -0.04     0.00   0.00  -0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --    240.2619               250.0291               255.8373
 Red. masses --      1.2012                 2.7943                 1.8843
 Frc consts  --      0.0409                 0.1029                 0.0727
 IR Inten    --      3.6391                39.2525                 9.9201
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.01   0.03   0.03    -0.03   0.01  -0.01
     2   6     0.01   0.00   0.00    -0.01   0.02   0.03    -0.03  -0.02  -0.01
     3   6     0.01  -0.01   0.01    -0.07  -0.06   0.02    -0.02  -0.02   0.01
     4   1     0.05   0.05  -0.02     0.04   0.28  -0.16    -0.08  -0.17   0.09
     5   1     0.03  -0.03   0.09     0.05  -0.21   0.40    -0.05   0.02  -0.16
     6   1    -0.05  -0.05  -0.03    -0.36  -0.32  -0.20     0.08   0.10   0.11
     7   6     0.02   0.01   0.00     0.03   0.06   0.01    -0.05  -0.03   0.00
     8   1     0.02   0.00   0.01     0.10   0.17  -0.05    -0.24  -0.34   0.17
     9   1     0.03   0.01   0.00    -0.07   0.09   0.06     0.32  -0.04  -0.07
    10   1     0.02   0.01  -0.01     0.10  -0.04   0.00    -0.27   0.29  -0.09
    11   6     0.01   0.00  -0.01     0.01   0.00   0.02    -0.02   0.01   0.00
    12   8     0.01   0.01  -0.01     0.02  -0.05   0.03    -0.01   0.01   0.02
    13   7     0.00  -0.01  -0.01    -0.03   0.01   0.00     0.01   0.05   0.04
    14   1     0.00  -0.01  -0.01    -0.05  -0.07  -0.03     0.03   0.12   0.07
    15   1    -0.01  -0.01  -0.01    -0.02   0.06  -0.07     0.03   0.01   0.10
    16  29    -0.02  -0.01   0.00    -0.03   0.05   0.06     0.06   0.03   0.03
    17   1    -0.03  -0.05  -0.01     0.05   0.02  -0.02    -0.02  -0.01   0.01
    18   1    -0.27   0.03  -0.02     0.18  -0.01   0.00    -0.24   0.05  -0.03
    19   1     0.29  -0.11  -0.21    -0.08   0.06   0.09     0.13  -0.09  -0.15
    20   6     0.05  -0.02   0.03     0.02   0.01  -0.02    -0.01   0.00   0.02
    21   6    -0.01  -0.01  -0.01     0.03   0.01   0.00    -0.02   0.00   0.02
    22   1    -0.33  -0.23   0.15    -0.08  -0.05   0.05    -0.10   0.01   0.04
    23   6    -0.02  -0.01  -0.01     0.01   0.01   0.00    -0.07   0.00   0.02
    24   1     0.37  -0.07   0.08     0.11   0.00   0.03    -0.08   0.00   0.03
    25   8     0.02   0.03  -0.02    -0.01  -0.03   0.02     0.01   0.01  -0.01
    26   6    -0.01   0.01  -0.01     0.04   0.01   0.03    -0.01   0.00   0.01
    27   1     0.19   0.01   0.38    -0.04  -0.02  -0.18     0.07   0.04   0.24
    28   7    -0.02   0.04   0.02     0.02   0.01   0.04     0.01  -0.02  -0.03
    29   6     0.00   0.01  -0.01     0.02   0.01   0.01     0.00   0.00   0.00
    30   8     0.01  -0.01   0.01     0.00   0.04  -0.01     0.01  -0.01   0.00
    31   1     0.04   0.03  -0.01    -0.04  -0.03  -0.01     0.03   0.00  -0.01
    32   1    -0.13   0.30  -0.29    -0.02   0.09  -0.09    -0.09  -0.02  -0.03
    33   8     0.00  -0.02   0.00     0.00  -0.02   0.00     0.00   0.01   0.00
    34   8     0.00   0.00   0.01    -0.01  -0.09  -0.13     0.02  -0.05  -0.08
    35  17     0.01   0.01   0.00     0.01  -0.07  -0.10    -0.01  -0.04  -0.04
    36   1     0.03   0.04   0.01     0.18  -0.02  -0.18    -0.21  -0.16  -0.04
    37   1     0.05  -0.06  -0.04     0.01  -0.06   0.08    -0.05   0.05   0.05
    38   1     0.01   0.02   0.02    -0.06  -0.05  -0.04    -0.02  -0.03  -0.02
    39   1     0.05   0.06   0.00    -0.01  -0.10  -0.06    -0.05  -0.09  -0.16
    40   1     0.02   0.00   0.00     0.02   0.01   0.02    -0.03  -0.02  -0.01
    41   1     0.02   0.00   0.00     0.01   0.03   0.04    -0.07   0.02  -0.02
    42   8     0.00   0.00   0.00     0.04   0.01  -0.03     0.00   0.03  -0.01
    43   1     0.00   0.00   0.00     0.05  -0.03  -0.05     0.02   0.02   0.00
    44   1     0.01   0.00   0.00     0.05   0.01   0.03    -0.04   0.02   0.00
    45   1    -0.03   0.04   0.07     0.03   0.01   0.02     0.03  -0.03  -0.10
    46   1    -0.02   0.09   0.01     0.00  -0.02   0.05    -0.01  -0.10  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    257.8837               265.0400               268.2747
 Red. masses --      1.3631                 1.2454                 1.1618
 Frc consts  --      0.0534                 0.0515                 0.0493
 IR Inten    --      1.4431                24.2024                59.7870
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.00  -0.01  -0.01    -0.01   0.00   0.00
     2   6     0.02  -0.01   0.01     0.00  -0.01  -0.02    -0.01   0.00   0.00
     3   6     0.02  -0.02   0.05     0.02   0.02  -0.02    -0.02  -0.01   0.00
     4   1    -0.01  -0.17   0.12     0.02   0.01  -0.02    -0.03  -0.02   0.00
     5   1     0.00   0.00  -0.09     0.00   0.04  -0.02    -0.01  -0.01  -0.02
     6   1     0.09   0.09   0.15     0.04   0.02  -0.02    -0.01   0.00   0.00
     7   6     0.06  -0.02   0.01    -0.04  -0.01  -0.01    -0.01   0.00   0.00
     8   1    -0.13  -0.35   0.24    -0.01   0.05  -0.07    -0.04  -0.04   0.02
     9   1     0.50  -0.04  -0.07    -0.14  -0.01   0.00     0.03   0.00  -0.01
    10   1    -0.17   0.32  -0.14     0.00  -0.07   0.04    -0.04   0.04  -0.01
    11   6     0.00   0.02  -0.02     0.00  -0.01   0.00     0.00  -0.01   0.00
    12   8     0.00   0.02  -0.01    -0.01   0.01  -0.01    -0.01  -0.02  -0.01
    13   7    -0.01   0.00  -0.02     0.02   0.01   0.03     0.00   0.01   0.01
    14   1    -0.02  -0.02  -0.03     0.03   0.06   0.05    -0.01   0.00   0.01
    15   1    -0.02   0.01  -0.04     0.02  -0.02   0.07     0.00   0.01   0.00
    16  29    -0.05  -0.01   0.01     0.03   0.00   0.00     0.02  -0.01  -0.01
    17   1     0.02   0.01  -0.01    -0.01  -0.02   0.01     0.02   0.01  -0.01
    18   1     0.27  -0.05   0.05     0.33  -0.11   0.16    -0.05   0.04  -0.04
    19   1    -0.13   0.11   0.17    -0.21   0.18   0.31     0.04  -0.03  -0.06
    20   6     0.02   0.00  -0.01     0.00   0.00   0.05     0.01   0.01  -0.01
    21   6     0.02   0.00  -0.01    -0.01  -0.01   0.01     0.01   0.01   0.01
    22   1    -0.01  -0.07   0.02    -0.29  -0.27   0.16    -0.07   0.01   0.03
    23   6     0.05   0.00  -0.01    -0.02  -0.03   0.03    -0.04   0.01   0.01
    24   1     0.16  -0.02   0.02     0.33  -0.08   0.15    -0.02   0.01   0.02
    25   8    -0.01  -0.01   0.01     0.01   0.03  -0.02    -0.01  -0.02   0.00
    26   6     0.01   0.00   0.00    -0.02   0.00  -0.02     0.01   0.01   0.02
    27   1    -0.07  -0.05  -0.24    -0.13  -0.05  -0.27     0.03   0.01   0.04
    28   7    -0.01   0.01   0.03    -0.01  -0.02  -0.04     0.02  -0.02  -0.01
    29   6     0.00   0.01   0.00    -0.01   0.01  -0.01     0.01   0.01   0.01
    30   8     0.00   0.02  -0.01     0.00   0.00   0.00     0.00   0.02  -0.01
    31   1    -0.03   0.00   0.00     0.03   0.03  -0.01    -0.03  -0.03  -0.02
    32   1     0.03   0.09  -0.05    -0.11   0.22  -0.21    -0.05   0.01  -0.04
    33   8     0.00  -0.01   0.00     0.00   0.01   0.00     0.01   0.01   0.00
    34   8     0.00   0.00   0.00     0.01   0.02   0.00    -0.04   0.03   0.00
    35  17     0.01   0.00  -0.01    -0.01   0.00   0.00     0.00   0.01   0.02
    36   1     0.12   0.05  -0.02    -0.10  -0.10   0.00     0.66   0.18  -0.21
    37   1     0.04  -0.04  -0.02    -0.04   0.04   0.04    -0.07   0.05   0.07
    38   1     0.00   0.01   0.01    -0.01  -0.03  -0.02    -0.03  -0.05  -0.05
    39   1     0.04   0.03   0.04    -0.14  -0.13   0.03    -0.34  -0.35   0.41
    40   1     0.03  -0.01   0.01    -0.01  -0.01  -0.01    -0.01   0.00   0.00
    41   1     0.01   0.01  -0.01    -0.02   0.00  -0.02    -0.01   0.01   0.00
    42   8     0.01   0.02  -0.03    -0.01  -0.01   0.02     0.00   0.00   0.00
    43   1     0.02   0.02  -0.03    -0.03   0.01   0.03     0.00   0.00   0.00
    44   1     0.04   0.00   0.00    -0.04   0.02  -0.03     0.00   0.02   0.01
    45   1    -0.02   0.01   0.07     0.00  -0.02  -0.09     0.03  -0.02  -0.06
    46   1    -0.01   0.06   0.02    -0.03  -0.08  -0.03     0.02  -0.08   0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    281.2454               282.5227               299.8040
 Red. masses --      2.6175                 1.7164                 1.1756
 Frc consts  --      0.1220                 0.0807                 0.0623
 IR Inten    --     43.8802               344.3098                77.3268
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.03  -0.06    -0.01   0.01   0.01     0.00   0.00   0.00
     2   6     0.03  -0.04  -0.07    -0.02   0.00   0.01     0.00   0.00   0.01
     3   6     0.13   0.07  -0.01    -0.04  -0.02  -0.01    -0.01   0.00   0.00
     4   1     0.24   0.03  -0.01    -0.08  -0.01  -0.01    -0.01   0.00   0.00
     5   1     0.06   0.18   0.01    -0.03  -0.04  -0.03     0.00  -0.01   0.00
     6   1     0.20   0.11   0.02    -0.05  -0.02  -0.02    -0.01  -0.01   0.00
     7   6    -0.08  -0.06  -0.05    -0.02   0.01   0.01     0.01   0.00   0.00
     8   1    -0.06   0.00  -0.14    -0.04  -0.01   0.01     0.01   0.01   0.01
     9   1    -0.23  -0.09  -0.05     0.01   0.02   0.01     0.01   0.01   0.00
    10   1    -0.04  -0.13   0.08    -0.04   0.04   0.00     0.01   0.00   0.00
    11   6     0.00   0.00  -0.04     0.00   0.00   0.01     0.00   0.00   0.00
    12   8    -0.01   0.09  -0.05     0.00  -0.02   0.02     0.00  -0.01   0.00
    13   7     0.04   0.03   0.14     0.00   0.02   0.01     0.00  -0.01  -0.01
    14   1     0.10   0.32   0.24     0.00   0.00   0.00    -0.01  -0.03  -0.02
    15   1     0.03  -0.15   0.38     0.01   0.03  -0.01     0.00   0.01  -0.04
    16  29    -0.05   0.00   0.03     0.04   0.01   0.00     0.00   0.00   0.00
    17   1     0.01   0.01  -0.01    -0.06  -0.05   0.01     0.02   0.02   0.00
    18   1     0.01   0.02  -0.05    -0.01  -0.10   0.12     0.04   0.03  -0.04
    19   1     0.05  -0.02  -0.06    -0.10   0.04   0.13     0.03  -0.01  -0.03
    20   6     0.03   0.00  -0.03    -0.05  -0.02   0.06     0.02   0.01  -0.02
    21   6     0.01   0.01  -0.01    -0.03  -0.05  -0.01     0.01   0.02   0.01
    22   1     0.11   0.06  -0.05     0.10  -0.06  -0.06    -0.03   0.02   0.02
    23   6     0.04   0.02  -0.02     0.05  -0.05  -0.01    -0.01   0.02   0.00
    24   1    -0.02   0.02  -0.05     0.03  -0.05  -0.02     0.00   0.02   0.01
    25   8     0.00  -0.02   0.02     0.03   0.07  -0.03    -0.01  -0.03   0.02
    26   6     0.01   0.00   0.01    -0.04  -0.02  -0.05     0.01   0.01   0.01
    27   1     0.04  -0.02  -0.01    -0.08   0.02   0.00     0.02  -0.02  -0.02
    28   7    -0.02   0.02   0.05    -0.03   0.06  -0.02     0.00  -0.03   0.01
    29   6     0.01   0.00   0.01    -0.03  -0.01  -0.02     0.01   0.00   0.01
    30   8     0.00   0.01   0.00    -0.01  -0.05   0.04     0.00   0.01  -0.01
    31   1    -0.02  -0.02   0.01     0.09   0.08   0.03    -0.04  -0.03  -0.01
    32   1     0.07  -0.02   0.05     0.08  -0.04   0.07    -0.02   0.02  -0.02
    33   8    -0.02  -0.01   0.01    -0.04  -0.01   0.01    -0.07   0.01   0.03
    34   8     0.00  -0.05  -0.08    -0.03  -0.04  -0.01     0.01   0.03   0.00
    35  17     0.01  -0.02  -0.03    -0.01   0.00  -0.01     0.00   0.00  -0.01
    36   1     0.28   0.06  -0.14     0.48   0.35  -0.05    -0.19  -0.21  -0.01
    37   1     0.12  -0.09  -0.14     0.25  -0.15  -0.30     0.36  -0.17  -0.48
    38   1     0.08   0.08   0.09     0.18   0.19   0.21     0.44   0.17   0.37
    39   1     0.08  -0.01   0.02     0.24   0.20   0.01    -0.26  -0.23   0.08
    40   1     0.02  -0.03  -0.07    -0.02   0.00   0.01     0.00   0.00   0.00
    41   1    -0.08   0.02  -0.09    -0.01   0.01   0.02     0.01   0.00   0.01
    42   8    -0.05  -0.02   0.07     0.01   0.00  -0.01     0.00   0.00   0.00
    43   1    -0.11   0.06   0.12     0.02  -0.01  -0.02     0.01   0.00   0.00
    44   1     0.04  -0.01   0.02    -0.01  -0.04  -0.03     0.00   0.01   0.01
    45   1    -0.04   0.02   0.11    -0.08   0.06   0.13    -0.04  -0.03  -0.02
    46   1    -0.01   0.08   0.03     0.01   0.21  -0.07    -0.02  -0.07   0.02
                     34                     35                     36
                      A                      A                      A
 Frequencies --    326.8731               354.4003               358.9604
 Red. masses --      1.6128                 2.9266                 3.2687
 Frc consts  --      0.1015                 0.2166                 0.2482
 IR Inten    --    129.9603                 9.9595                 6.2635
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.08   0.02  -0.01     0.07   0.01  -0.02
     2   6     0.00   0.00   0.00     0.02   0.06   0.03     0.02   0.06   0.02
     3   6     0.01   0.00   0.00    -0.12  -0.07  -0.07    -0.10  -0.05  -0.04
     4   1     0.02   0.01   0.00    -0.39  -0.13  -0.01    -0.30  -0.12   0.01
     5   1     0.00   0.01   0.01    -0.03  -0.22  -0.30    -0.02  -0.18  -0.22
     6   1     0.01   0.00   0.00    -0.11  -0.05  -0.05    -0.10  -0.03  -0.01
     7   6     0.00   0.00   0.00    -0.08   0.06   0.06    -0.05   0.04   0.05
     8   1     0.01   0.00   0.00    -0.17  -0.03   0.01    -0.11  -0.02   0.03
     9   1     0.00   0.00   0.00    -0.07   0.07   0.07    -0.03   0.04   0.04
    10   1     0.01  -0.01   0.00    -0.15   0.16   0.13    -0.09   0.11   0.10
    11   6     0.00   0.00   0.00     0.09  -0.01  -0.02     0.09  -0.01  -0.04
    12   8     0.00   0.00   0.01     0.06   0.06  -0.09     0.06   0.08  -0.10
    13   7     0.00   0.00   0.00     0.05  -0.02   0.01     0.01  -0.05   0.02
    14   1     0.00   0.00   0.00     0.06   0.00   0.01     0.02   0.00   0.03
    15   1     0.00   0.00   0.00     0.03  -0.03   0.02    -0.01  -0.07   0.05
    16  29    -0.01   0.01   0.00     0.01   0.01   0.00    -0.05  -0.01   0.01
    17   1     0.03   0.04   0.01    -0.06   0.06   0.05     0.07  -0.06  -0.06
    18   1     0.08   0.06  -0.06     0.27   0.09  -0.19    -0.31  -0.11   0.23
    19   1     0.04   0.02  -0.04     0.12  -0.01  -0.12    -0.13   0.03   0.14
    20   6     0.04   0.03  -0.03     0.10  -0.02  -0.10    -0.11   0.03   0.12
    21   6     0.01   0.05   0.02    -0.03   0.05   0.03     0.04  -0.06  -0.04
    22   1    -0.16  -0.01   0.10     0.02   0.10   0.02    -0.02  -0.12  -0.02
    23   6    -0.07   0.03   0.03     0.03   0.10   0.01    -0.04  -0.12  -0.01
    24   1    -0.01   0.03   0.08     0.11   0.06  -0.06    -0.13  -0.07   0.07
    25   8    -0.02  -0.06   0.02    -0.02  -0.01   0.01     0.02   0.00   0.00
    26   6     0.01   0.00   0.00    -0.07  -0.01   0.01     0.08   0.01  -0.01
    27   1     0.03  -0.02  -0.05     0.08  -0.24  -0.17    -0.09   0.29   0.20
    28   7     0.03  -0.12  -0.10    -0.06   0.00   0.02     0.06  -0.02  -0.01
    29   6     0.02  -0.01   0.01    -0.04  -0.05   0.01     0.06   0.06  -0.01
    30   8     0.01   0.01  -0.02    -0.03  -0.10   0.06     0.04   0.13  -0.07
    31   1    -0.07  -0.05  -0.01     0.01  -0.01   0.03    -0.03   0.00  -0.04
    32   1    -0.12   0.05  -0.09     0.04   0.21   0.01    -0.04  -0.25  -0.01
    33   8    -0.02   0.03   0.01     0.01   0.00   0.00    -0.01   0.01   0.00
    34   8     0.00  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    35  17    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.25   0.37   0.08    -0.03   0.01   0.02    -0.02  -0.02   0.00
    37   1     0.04   0.02  -0.09    -0.04   0.02   0.05     0.03  -0.01  -0.04
    38   1     0.19  -0.05   0.10    -0.10   0.04  -0.05     0.12  -0.06   0.05
    39   1     0.47   0.44  -0.16     0.01   0.01  -0.03     0.05   0.04   0.00
    40   1     0.00   0.00   0.00     0.03   0.08   0.05     0.04   0.08   0.04
    41   1     0.00   0.00   0.00     0.12   0.05  -0.02     0.12   0.05  -0.05
    42   8     0.00   0.00   0.00     0.01  -0.09   0.07     0.00  -0.08   0.08
    43   1     0.00   0.00   0.00    -0.12  -0.03   0.07    -0.13   0.00   0.09
    44   1    -0.09   0.05  -0.03    -0.10  -0.03   0.03     0.12   0.05  -0.05
    45   1     0.03  -0.13  -0.24    -0.06   0.01   0.05     0.07  -0.03  -0.08
    46   1     0.07  -0.24  -0.05    -0.05   0.04   0.01     0.04  -0.08   0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --    410.7113               420.1606               459.5823
 Red. masses --      2.7889                 2.5019                 2.7806
 Frc consts  --      0.2772                 0.2602                 0.3460
 IR Inten    --      5.1682                26.9001                26.7453
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.04   0.10     0.00   0.00   0.00    -0.02  -0.14  -0.07
     2   6     0.13  -0.08   0.05    -0.01   0.00   0.00    -0.03  -0.12   0.16
     3   6     0.12  -0.08  -0.14    -0.01   0.00   0.01    -0.01  -0.01  -0.04
     4   1    -0.07   0.03  -0.16     0.00   0.00   0.01    -0.12   0.12  -0.08
     5   1     0.11  -0.07  -0.26    -0.01   0.00   0.01    -0.07   0.07  -0.10
     6   1     0.25  -0.16  -0.26    -0.01   0.01   0.01     0.17  -0.10  -0.18
     7   6    -0.13   0.06   0.03     0.01   0.00   0.00     0.04   0.11   0.08
     8   1    -0.30  -0.06  -0.24     0.01   0.00   0.01     0.08   0.21  -0.03
     9   1    -0.20   0.17   0.15     0.01  -0.01  -0.01     0.11   0.33   0.28
    10   1    -0.25   0.23   0.17     0.01  -0.01  -0.01     0.04   0.11  -0.19
    11   6    -0.04   0.06   0.07     0.00   0.00   0.00    -0.08  -0.06  -0.11
    12   8    -0.06  -0.05   0.05     0.00   0.00   0.00    -0.04   0.09  -0.01
    13   7     0.10   0.08  -0.03     0.00   0.00   0.00     0.02  -0.12   0.03
    14   1     0.12  -0.05  -0.07    -0.01   0.00   0.00     0.08   0.14   0.12
    15   1     0.08   0.15  -0.13     0.00   0.00   0.00     0.02  -0.28   0.24
    16  29    -0.03  -0.02   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    17   1     0.00   0.00  -0.01     0.00   0.13  -0.11     0.01   0.00   0.01
    18   1    -0.02  -0.01   0.03     0.06   0.05   0.13     0.00   0.01  -0.01
    19   1     0.01   0.03   0.01     0.17   0.36   0.03    -0.01  -0.01   0.00
    20   6     0.00   0.01   0.01     0.09   0.18   0.02     0.00   0.00   0.00
    21   6     0.00   0.00  -0.02     0.01   0.12  -0.12     0.01   0.00   0.01
    22   1     0.01  -0.03  -0.02    -0.03  -0.27  -0.02    -0.01   0.01   0.01
    23   6     0.00  -0.02   0.00    -0.05  -0.10   0.05     0.00   0.00   0.00
    24   1     0.00  -0.01   0.02    -0.17   0.02   0.34    -0.01   0.00   0.00
    25   8     0.00  -0.01   0.01    -0.03  -0.07   0.06     0.00   0.00   0.00
    26   6     0.00   0.01   0.00     0.01  -0.05  -0.11     0.00   0.00   0.00
    27   1     0.01   0.03   0.03     0.13   0.19   0.12     0.00   0.00  -0.01
    28   7    -0.02  -0.01   0.02    -0.04   0.03  -0.01     0.01   0.00  -0.01
    29   6     0.01   0.01   0.00     0.03  -0.08  -0.05     0.00   0.00   0.00
    30   8     0.01   0.02  -0.01     0.00  -0.04   0.07     0.00   0.00   0.00
    31   1    -0.02  -0.01  -0.01    -0.15   0.05   0.22     0.00   0.01   0.01
    32   1     0.01  -0.03   0.01    -0.05  -0.35   0.05    -0.01   0.00  -0.01
    33   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    34   8     0.00   0.01   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    35  17     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.01    -0.01  -0.04  -0.02     0.01  -0.03  -0.02
    37   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    38   1     0.01  -0.01   0.00    -0.17   0.18  -0.03    -0.01   0.01   0.00
    39   1     0.01   0.02   0.02    -0.05  -0.05   0.03     0.01   0.00   0.03
    40   1     0.14  -0.09   0.04    -0.01   0.00   0.00    -0.06  -0.11   0.17
    41   1     0.01  -0.03   0.15     0.00   0.00  -0.01     0.09  -0.03  -0.13
    42   8    -0.01   0.05  -0.07     0.00   0.00   0.00     0.02   0.10  -0.07
    43   1     0.05  -0.12  -0.21     0.00   0.00   0.01     0.25   0.27   0.18
    44   1     0.02   0.01  -0.01    -0.01  -0.11  -0.05    -0.01  -0.01   0.00
    45   1    -0.02  -0.01   0.01    -0.06   0.04   0.16     0.02   0.00  -0.01
    46   1    -0.02  -0.01   0.01    -0.07   0.20  -0.08     0.00   0.00  -0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    468.6133               490.2479               518.4848
 Red. masses --      3.2688                 1.2141                 1.1779
 Frc consts  --      0.4229                 0.1719                 0.1866
 IR Inten    --     14.8865               158.2284               136.3486
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
     2   6     0.02   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01   0.01
     3   6     0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
     5   1     0.03  -0.02  -0.02     0.01   0.00   0.00    -0.01   0.01  -0.01
     6   1     0.02  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
     7   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.03  -0.02  -0.02    -0.01  -0.01   0.00     0.01   0.01   0.00
     9   1    -0.02  -0.01   0.00     0.00   0.00   0.00     0.01   0.02   0.01
    10   1    -0.02   0.02   0.04     0.00   0.00   0.01     0.00   0.00  -0.01
    11   6     0.00   0.01   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.01
    12   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.00   0.01
    13   7    -0.02  -0.01   0.01    -0.01   0.00   0.00     0.01   0.02  -0.02
    14   1    -0.04  -0.04   0.00    -0.02  -0.02   0.00     0.04   0.05  -0.01
    15   1    -0.03   0.01  -0.02    -0.01   0.01  -0.01     0.01   0.00   0.01
    16  29    -0.04  -0.02   0.02     0.00   0.00   0.00    -0.01   0.00  -0.01
    17   1     0.19   0.02   0.06     0.01  -0.02   0.05     0.02   0.00   0.00
    18   1    -0.03   0.10  -0.10    -0.03   0.01  -0.03     0.00   0.00   0.00
    19   1    -0.12  -0.16  -0.01    -0.06  -0.10   0.00    -0.01  -0.01   0.00
    20   6    -0.01   0.01  -0.03    -0.02  -0.03   0.00     0.00   0.00   0.00
    21   6     0.16   0.00   0.09     0.02  -0.02   0.04     0.01   0.00   0.00
    22   1    -0.18   0.21   0.21    -0.05   0.09   0.06    -0.01   0.01   0.01
    23   6    -0.07   0.06   0.06    -0.02   0.03   0.02     0.00   0.00   0.00
    24   1    -0.18   0.08   0.04    -0.02   0.01  -0.03    -0.01   0.00   0.00
    25   8    -0.01   0.11  -0.05     0.01  -0.01   0.01     0.00   0.02  -0.01
    26   6     0.08  -0.09  -0.04     0.00  -0.01  -0.03     0.01  -0.01   0.00
    27   1    -0.05   0.10  -0.12    -0.03  -0.01  -0.03     0.00   0.01   0.00
    28   7     0.20   0.10  -0.08     0.01  -0.04  -0.06     0.00  -0.01   0.02
    29   6    -0.06  -0.08  -0.11     0.02   0.01  -0.01    -0.01   0.00  -0.02
    30   8    -0.08  -0.08   0.06     0.01   0.03  -0.01    -0.01   0.01  -0.01
    31   1     0.07   0.26   0.31    -0.03   0.02   0.04     0.00   0.04   0.04
    32   1    -0.16  -0.07  -0.15    -0.04   0.04  -0.04    -0.01  -0.01  -0.01
    33   8    -0.01   0.00  -0.01     0.01  -0.03   0.04     0.00  -0.01   0.01
    34   8     0.00  -0.01  -0.02     0.00   0.01  -0.01     0.06  -0.05   0.04
    35  17     0.00   0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    36   1    -0.05  -0.09  -0.03    -0.01  -0.12  -0.05     0.00   0.58   0.30
    37   1     0.02  -0.02   0.00     0.09  -0.04  -0.12     0.02  -0.01  -0.03
    38   1     0.18  -0.19   0.03    -0.57   0.73  -0.03    -0.12   0.16   0.00
    39   1    -0.04  -0.05   0.02     0.05   0.04   0.10    -0.39  -0.32  -0.50
    40   1     0.03   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    41   1     0.00   0.01   0.02     0.00   0.00   0.01     0.00   0.01  -0.02
    42   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    43   1    -0.03  -0.02  -0.03     0.00  -0.01  -0.01    -0.01   0.03   0.04
    44   1     0.00  -0.23   0.07    -0.05   0.01  -0.04     0.01  -0.02   0.02
    45   1     0.24   0.10   0.04    -0.08  -0.03   0.08     0.01  -0.01   0.00
    46   1     0.18   0.19  -0.11     0.04   0.06  -0.08    -0.02  -0.06   0.03
                     43                     44                     45
                      A                      A                      A
 Frequencies --    533.5396               541.4695               556.0207
 Red. masses --      3.7204                 3.4106                 2.3340
 Frc consts  --      0.6240                 0.5891                 0.4251
 IR Inten    --     34.8170                40.0583                47.3231
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00  -0.05    -0.05   0.02  -0.12     0.01  -0.02   0.02
     2   6    -0.02  -0.02   0.02    -0.01  -0.04   0.04    -0.02   0.01  -0.01
     3   6    -0.02   0.01   0.00     0.00   0.01  -0.01    -0.03   0.01   0.01
     4   1    -0.02   0.03   0.00    -0.03   0.04  -0.02    -0.02   0.00   0.01
     5   1    -0.04   0.04  -0.01    -0.04   0.06  -0.04    -0.02   0.00   0.02
     6   1     0.02   0.01  -0.01     0.08   0.00  -0.04    -0.05   0.02   0.02
     7   6     0.01   0.01   0.01     0.02   0.03   0.03     0.00  -0.01  -0.01
     8   1     0.03   0.04   0.02     0.04   0.07   0.01     0.01   0.00   0.02
     9   1     0.04   0.05   0.04     0.06   0.11   0.09     0.00  -0.03  -0.03
    10   1     0.02   0.00  -0.07     0.02   0.03  -0.09     0.01  -0.03  -0.01
    11   6    -0.01  -0.06  -0.04    -0.02  -0.10  -0.09     0.00   0.01   0.02
    12   8     0.03  -0.04   0.05     0.07  -0.08   0.10    -0.02   0.01  -0.01
    13   7     0.06   0.12  -0.06     0.06   0.22  -0.10     0.04  -0.02   0.00
    14   1     0.11   0.14  -0.05     0.06   0.19  -0.11     0.08   0.01   0.01
    15   1     0.11   0.09  -0.04     0.17   0.21  -0.11     0.05  -0.03   0.02
    16  29     0.01  -0.01  -0.01    -0.02  -0.02   0.01     0.01   0.00  -0.01
    17   1     0.11   0.04  -0.09    -0.06  -0.02   0.07    -0.08   0.00   0.11
    18   1     0.02   0.04   0.01    -0.02  -0.01  -0.02     0.02   0.01  -0.05
    19   1     0.07   0.10  -0.02    -0.05  -0.09   0.01    -0.03  -0.11  -0.01
    20   6     0.05   0.07  -0.02    -0.03  -0.05   0.01    -0.01  -0.06   0.01
    21   6     0.06   0.02  -0.04    -0.02  -0.01   0.03    -0.03   0.00   0.05
    22   1     0.00  -0.06  -0.02    -0.02   0.06   0.04    -0.04   0.11   0.09
    23   6     0.01  -0.03  -0.01    -0.01   0.03   0.02    -0.02   0.05   0.06
    24   1    -0.05   0.00   0.07     0.01   0.01  -0.03    -0.03   0.04   0.00
    25   8    -0.01   0.16  -0.10     0.01  -0.07   0.04     0.05  -0.02   0.01
    26   6     0.05  -0.07   0.08    -0.02   0.02  -0.06    -0.02  -0.09  -0.07
    27   1     0.06   0.09   0.02    -0.04  -0.05  -0.02    -0.03  -0.12  -0.03
    28   7    -0.01  -0.20   0.19    -0.01   0.09  -0.08    -0.11  -0.04   0.07
    29   6    -0.10  -0.01  -0.03     0.06   0.00  -0.01     0.09  -0.06  -0.12
    30   8    -0.12   0.02  -0.04     0.06   0.01   0.02     0.01   0.14  -0.04
    31   1     0.24   0.15   0.05    -0.14  -0.01   0.07    -0.15   0.37   0.64
    32   1     0.00  -0.13  -0.03    -0.01   0.07   0.01    -0.03   0.06   0.03
    33   8     0.00   0.00   0.01     0.00   0.00  -0.01     0.00   0.01  -0.01
    34   8    -0.03   0.03   0.00    -0.01   0.02   0.00     0.00   0.00   0.01
    35  17     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.03  -0.20  -0.10    -0.02  -0.07  -0.03     0.03   0.00   0.00
    37   1     0.02   0.00  -0.04    -0.02   0.01   0.02    -0.04   0.03   0.05
    38   1    -0.15   0.20   0.00     0.10  -0.14   0.00     0.16  -0.22   0.00
    39   1     0.23   0.20   0.22     0.01   0.01   0.07     0.03   0.02   0.03
    40   1    -0.01  -0.01   0.03     0.03  -0.01   0.07    -0.04   0.00  -0.01
    41   1    -0.02   0.06  -0.09    -0.04   0.17  -0.21     0.01  -0.05   0.04
    42   8     0.00  -0.04   0.04    -0.03  -0.08   0.08     0.01   0.02  -0.02
    43   1     0.01   0.15   0.21    -0.02   0.36   0.48     0.03  -0.07  -0.09
    44   1     0.08  -0.12   0.11    -0.05   0.02  -0.06    -0.07  -0.20   0.03
    45   1    -0.04  -0.20   0.05    -0.02   0.09   0.04    -0.08  -0.04   0.16
    46   1    -0.05  -0.30   0.22     0.00   0.20  -0.12    -0.21   0.08   0.02
                     46                     47                     48
                      A                      A                      A
 Frequencies --    572.6022               600.4892               641.6442
 Red. masses --      3.1001                 2.5351                 1.4140
 Frc consts  --      0.5989                 0.5386                 0.3430
 IR Inten    --     18.9569                45.4817                27.2288
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.09   0.03     0.08   0.00  -0.07    -0.01  -0.01  -0.08
     2   6    -0.10   0.02  -0.03     0.11   0.17  -0.08     0.00  -0.01   0.01
     3   6    -0.15   0.07   0.05     0.01  -0.01  -0.01     0.01   0.00   0.00
     4   1    -0.11   0.03   0.07    -0.09  -0.11   0.05    -0.01   0.00  -0.01
     5   1    -0.12   0.02   0.09     0.17  -0.26  -0.05     0.00   0.00  -0.02
     6   1    -0.24   0.09   0.09    -0.24   0.03   0.09     0.03  -0.01  -0.02
     7   6    -0.01  -0.03  -0.05     0.01   0.02   0.02     0.01   0.02   0.02
     8   1     0.09   0.03   0.09    -0.05  -0.07   0.06     0.02   0.03   0.01
     9   1     0.02  -0.09  -0.11    -0.08  -0.15  -0.13     0.03   0.05   0.05
    10   1     0.06  -0.12  -0.11    -0.01   0.04   0.27     0.01   0.02  -0.03
    11   6    -0.01   0.02   0.06    -0.09  -0.01  -0.02     0.00   0.01  -0.02
    12   8    -0.05   0.02  -0.01    -0.04  -0.11   0.12     0.03  -0.03   0.05
    13   7     0.28   0.05  -0.05     0.04  -0.11  -0.02    -0.02  -0.01  -0.07
    14   1     0.50   0.18   0.00     0.11   0.21   0.09     0.12   0.29   0.04
    15   1     0.38  -0.05   0.06    -0.08  -0.29   0.25    -0.12  -0.19   0.20
    16  29    -0.04  -0.02   0.02     0.00   0.01   0.00     0.00   0.00   0.01
    17   1     0.03  -0.01   0.00     0.00   0.00   0.00    -0.03   0.01  -0.04
    18   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.01
    19   1    -0.02  -0.01   0.01     0.00   0.00   0.00     0.04   0.06  -0.01
    20   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.03  -0.01   0.00     0.00   0.00   0.00    -0.05   0.01  -0.01
    22   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.04  -0.06  -0.07
    23   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    24   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.05  -0.02  -0.01
    25   8    -0.02  -0.01   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
    26   6     0.01   0.03   0.00     0.00   0.00   0.00    -0.01   0.02   0.03
    27   1    -0.01   0.05  -0.01     0.00   0.00   0.00     0.01  -0.06   0.03
    28   7     0.02   0.03  -0.03     0.00   0.00   0.00     0.05   0.01  -0.01
    29   6    -0.01   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.01
    30   8     0.01  -0.04   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
    31   1     0.00  -0.09  -0.16     0.00   0.01   0.02    -0.07   0.16   0.26
    32   1    -0.01  -0.02  -0.03     0.00   0.00   0.00     0.03   0.04   0.06
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.01   0.01    -0.01   0.00   0.01    -0.01   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.00     0.02   0.00   0.00     0.01  -0.02  -0.01
    37   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.01  -0.01  -0.01
    38   1    -0.02   0.03   0.00    -0.01   0.02   0.00    -0.03   0.05   0.00
    39   1    -0.02  -0.01   0.03    -0.01   0.00   0.02     0.00   0.01   0.03
    40   1    -0.18   0.00  -0.04     0.08   0.18  -0.08     0.03   0.01   0.03
    41   1     0.07  -0.19   0.10     0.17   0.00  -0.07     0.02  -0.02  -0.07
    42   8     0.03   0.04  -0.05    -0.08   0.04  -0.04    -0.01   0.04   0.06
    43   1     0.11  -0.18  -0.22     0.11   0.37   0.33    -0.35  -0.46  -0.52
    44   1     0.01   0.05  -0.02     0.00   0.00   0.00     0.00   0.02   0.04
    45   1     0.01   0.03  -0.03     0.02   0.00  -0.02     0.07   0.01  -0.07
    46   1     0.04   0.02  -0.03    -0.01  -0.03   0.01     0.08  -0.06   0.02
                     49                     50                     51
                      A                      A                      A
 Frequencies --    642.1162               662.0767               704.7673
 Red. masses --      1.6295                 2.1537                 1.7965
 Frc consts  --      0.3959                 0.5562                 0.5257
 IR Inten    --    122.3354                96.5175               125.5796
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.04     0.00   0.00   0.01     0.02  -0.03  -0.08
     2   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.02   0.03  -0.01
     3   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
     4   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.05  -0.02   0.02
     5   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.04  -0.06  -0.02
     6   1    -0.02   0.01   0.01     0.01   0.00   0.00    -0.07   0.01   0.02
     7   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.01   0.02   0.02
     8   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.01   0.01   0.04
     9   1    -0.01  -0.02  -0.03     0.00   0.00   0.00     0.00  -0.01  -0.01
    10   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.01   0.01   0.03
    11   6     0.00  -0.01   0.01     0.00   0.00   0.01    -0.05  -0.05  -0.09
    12   8    -0.02   0.02  -0.02     0.00   0.00  -0.01     0.01   0.00   0.06
    13   7     0.02   0.01   0.03    -0.01   0.00   0.00     0.06  -0.01   0.15
    14   1    -0.05  -0.14  -0.02     0.00   0.00   0.00    -0.40  -0.48  -0.01
    15   1     0.08   0.10  -0.11    -0.03   0.00   0.00     0.41   0.27  -0.30
    16  29    -0.01  -0.01   0.00     0.01   0.00  -0.01     0.00   0.00  -0.01
    17   1    -0.06   0.02  -0.10     0.09  -0.05   0.05     0.01   0.00   0.00
    18   1     0.06  -0.03   0.03    -0.11   0.00   0.01    -0.01   0.00   0.00
    19   1     0.10   0.14  -0.03    -0.13  -0.14   0.05    -0.01  -0.01   0.00
    20   6    -0.01   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    21   6    -0.12   0.02  -0.03     0.14  -0.03   0.02     0.01   0.00   0.00
    22   1     0.10  -0.15  -0.16    -0.06   0.09   0.09     0.00   0.00   0.00
    23   6     0.00  -0.02  -0.03     0.02  -0.02  -0.02     0.00   0.00   0.00
    24   1     0.11  -0.04  -0.01    -0.06  -0.01  -0.05     0.00   0.00   0.00
    25   8     0.02  -0.03  -0.05    -0.07  -0.05  -0.08     0.00   0.00  -0.01
    26   6    -0.01   0.03   0.09     0.02   0.12   0.00     0.00   0.00   0.01
    27   1     0.02  -0.14   0.06    -0.02   0.22  -0.06     0.00   0.02   0.00
    28   7     0.11   0.01  -0.02    -0.09   0.00   0.04    -0.01  -0.01   0.00
    29   6    -0.01  -0.01   0.02    -0.02   0.10   0.02    -0.01   0.01   0.01
    30   8    -0.01  -0.01  -0.02     0.06  -0.11   0.04     0.00   0.00   0.00
    31   1    -0.12   0.33   0.56    -0.45   0.36   0.47    -0.01   0.02   0.04
    32   1     0.07   0.10   0.15    -0.04  -0.10  -0.16     0.00  -0.01  -0.02
    33   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.02  -0.01   0.00     0.01   0.00  -0.01    -0.02   0.02   0.02
    37   1     0.03  -0.02  -0.03    -0.01   0.01   0.00     0.00   0.00   0.00
    38   1    -0.06   0.10   0.01    -0.02   0.02  -0.01     0.01  -0.01   0.00
    39   1     0.00  -0.01  -0.01     0.04   0.04   0.00    -0.01  -0.01  -0.04
    40   1    -0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.04  -0.01
    41   1    -0.01   0.00   0.04     0.00   0.00   0.01     0.01   0.09  -0.16
    42   8     0.01  -0.02  -0.03     0.00  -0.01   0.00    -0.03   0.07   0.03
    43   1     0.18   0.23   0.26     0.03   0.03   0.04    -0.19  -0.20  -0.28
    44   1    -0.01   0.02   0.10     0.06   0.20  -0.06     0.00   0.02   0.00
    45   1     0.14   0.01  -0.11    -0.13   0.00  -0.15    -0.04  -0.01   0.05
    46   1     0.23  -0.09   0.03    -0.20  -0.19   0.09     0.03   0.05  -0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --    754.7407               762.0829               786.8658
 Red. masses --      3.2369                 3.5261                 1.4670
 Frc consts  --      1.0864                 1.2066                 0.5351
 IR Inten    --     99.1982                86.8947                79.6334
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05   0.05   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.06  -0.10   0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.05   0.02   0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01   0.09  -0.02     0.00   0.00   0.00
     5   1    -0.01   0.01   0.00    -0.18   0.20   0.02     0.00   0.00   0.00
     6   1     0.01   0.00   0.00     0.14  -0.01  -0.05     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.02  -0.04  -0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.03   0.03  -0.08     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.06   0.09   0.08     0.00   0.00   0.00
    10   1     0.00   0.00  -0.01    -0.01  -0.06  -0.25     0.00   0.00   0.00
    11   6     0.01   0.01   0.01     0.11   0.25  -0.02    -0.01  -0.01  -0.01
    12   8     0.00   0.00   0.00     0.15  -0.14  -0.01     0.00   0.00   0.00
    13   7     0.00   0.00  -0.02     0.06  -0.08   0.05     0.01   0.01   0.01
    14   1     0.04   0.05   0.00    -0.04  -0.12   0.04    -0.03  -0.04  -0.01
    15   1    -0.03  -0.03   0.03     0.05  -0.05   0.00     0.01   0.03  -0.03
    16  29     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    17   1     0.10  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.02
    18   1    -0.03   0.09  -0.04     0.00   0.00   0.00    -0.01   0.01   0.00
    19   1    -0.04  -0.02   0.01     0.00   0.00   0.00    -0.03  -0.02   0.01
    20   6     0.04   0.07  -0.02     0.00   0.00   0.00     0.01   0.01   0.00
    21   6     0.10  -0.02   0.02     0.00   0.00   0.00     0.02   0.00   0.00
    22   1    -0.06   0.05   0.05     0.00   0.00   0.00    -0.02   0.03   0.03
    23   6     0.02  -0.04  -0.04     0.00   0.00   0.00     0.01  -0.01  -0.01
    24   1    -0.06  -0.02  -0.05     0.00   0.00   0.00    -0.02  -0.01  -0.02
    25   8     0.15  -0.06   0.00     0.00   0.00   0.00     0.05  -0.02   0.04
    26   6    -0.06  -0.02   0.04     0.00   0.00   0.00    -0.02   0.00   0.00
    27   1     0.02   0.20  -0.06     0.00   0.00   0.00     0.00   0.05  -0.03
    28   7    -0.08   0.01  -0.10     0.00   0.00   0.01    -0.03   0.13   0.02
    29   6    -0.09  -0.03   0.25     0.00   0.00  -0.01     0.00  -0.07  -0.01
    30   8    -0.12   0.03  -0.13     0.00   0.00   0.00    -0.04   0.02  -0.01
    31   1     0.43   0.06   0.45     0.00   0.00  -0.01     0.18  -0.07   0.04
    32   1    -0.03  -0.13  -0.18     0.00   0.00   0.00    -0.01  -0.04  -0.05
    33   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    34   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01   0.02   0.02     0.00   0.00   0.00     0.02   0.00  -0.01
    37   1    -0.02   0.01   0.03     0.00   0.00  -0.01     0.05  -0.03  -0.06
    38   1     0.05  -0.08  -0.01    -0.01   0.02   0.00    -0.11   0.16   0.01
    39   1    -0.05  -0.05  -0.01     0.00   0.01   0.00     0.08   0.07   0.02
    40   1     0.00   0.00   0.00     0.00  -0.09   0.07     0.00   0.00   0.00
    41   1     0.00  -0.01   0.01     0.04  -0.09   0.10     0.00   0.02  -0.01
    42   8     0.00   0.00   0.00    -0.18   0.05  -0.05     0.00   0.00   0.00
    43   1     0.00   0.02   0.02    -0.55   0.46   0.17     0.01  -0.02  -0.01
    44   1    -0.07   0.17  -0.11     0.00  -0.01   0.01    -0.01  -0.06   0.05
    45   1    -0.18   0.02   0.20     0.02   0.00  -0.03     0.30   0.13  -0.54
    46   1     0.06   0.33  -0.18    -0.02  -0.04   0.02    -0.36  -0.53   0.20
                     55                     56                     57
                      A                      A                      A
 Frequencies --    856.2794               864.5613               925.2119
 Red. masses --      3.1030                 2.9154                 2.4910
 Frc consts  --      1.3405                 1.2839                 1.2563
 IR Inten    --      4.8345                 2.6242                 2.9975
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.13  -0.16     0.01   0.01   0.01    -0.09  -0.03   0.19
     2   6    -0.05   0.03  -0.10     0.00   0.00   0.01    -0.08   0.02  -0.07
     3   6     0.08  -0.05  -0.05    -0.01   0.00   0.00     0.08  -0.07  -0.06
     4   1     0.16  -0.17  -0.01    -0.01   0.01   0.00     0.28  -0.18  -0.04
     5   1     0.15  -0.15   0.00    -0.01   0.01   0.00     0.07  -0.05   0.07
     6   1    -0.07   0.01   0.04     0.01   0.00   0.00     0.00   0.01   0.05
     7   6     0.00   0.10   0.18     0.00  -0.01  -0.01    -0.01   0.09   0.07
     8   1     0.13   0.19   0.38    -0.01  -0.01  -0.03     0.03   0.02   0.36
     9   1     0.10   0.08   0.15    -0.01   0.00  -0.01    -0.04  -0.19  -0.18
    10   1     0.07   0.01   0.06    -0.01   0.00  -0.01     0.07  -0.02   0.29
    11   6     0.07   0.15   0.17     0.00  -0.01  -0.01     0.00  -0.06  -0.15
    12   8    -0.02  -0.03  -0.05     0.00   0.00   0.00     0.09   0.02  -0.01
    13   7    -0.01   0.04   0.02     0.00   0.00  -0.01     0.02  -0.01  -0.02
    14   1    -0.16   0.05   0.03     0.02   0.01   0.00     0.40  -0.06  -0.04
    15   1     0.38   0.01  -0.02    -0.03  -0.01   0.01    -0.06   0.02  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.01     0.03  -0.09   0.09    -0.01   0.00   0.01
    18   1     0.00   0.01  -0.01    -0.01   0.24  -0.12     0.01   0.01  -0.01
    19   1    -0.01  -0.01   0.00    -0.08  -0.11   0.01     0.00   0.00   0.00
    20   6     0.00   0.01   0.00     0.05   0.10   0.00     0.00   0.01   0.00
    21   6     0.00   0.00   0.01     0.04  -0.01   0.12     0.00   0.00   0.01
    22   1     0.00   0.00  -0.01     0.04  -0.06  -0.14     0.00   0.00   0.00
    23   6     0.00  -0.01  -0.01     0.01  -0.16  -0.14     0.00   0.00   0.00
    24   1     0.00  -0.02  -0.03     0.06  -0.24  -0.35     0.00  -0.01  -0.01
    25   8     0.00   0.00   0.01    -0.01   0.02   0.04     0.00   0.00   0.00
    26   6    -0.01   0.01   0.01    -0.10   0.08   0.17     0.00   0.00   0.00
    27   1     0.00   0.02  -0.01     0.00   0.22  -0.12     0.00   0.00   0.00
    28   7     0.00   0.01   0.00    -0.04  -0.01  -0.05     0.00   0.00   0.00
    29   6     0.01  -0.01  -0.02     0.06  -0.08  -0.17     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.01   0.04   0.04     0.00   0.00   0.00
    31   1     0.00  -0.01  -0.01    -0.05  -0.03  -0.08    -0.01   0.00   0.00
    32   1     0.00   0.00  -0.01     0.01  -0.03  -0.14     0.00   0.00  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.02  -0.03   0.00     0.00   0.00   0.00
    39   1     0.01   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    40   1    -0.04   0.09  -0.03     0.01  -0.01   0.00    -0.30  -0.14  -0.22
    41   1    -0.35  -0.38   0.00     0.03   0.02   0.00    -0.08  -0.01   0.18
    42   8     0.00  -0.05  -0.03     0.00   0.00   0.00    -0.04   0.06   0.00
    43   1     0.05   0.04   0.07     0.00   0.00   0.00    -0.26   0.13  -0.03
    44   1    -0.03  -0.01   0.03    -0.39  -0.11   0.34    -0.01   0.00   0.00
    45   1     0.00   0.01  -0.03    -0.17  -0.01   0.02     0.01   0.00   0.00
    46   1     0.01  -0.02   0.01     0.30   0.09  -0.04    -0.01   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --    929.8179               971.7114               972.4956
 Red. masses --      2.6730                 1.2002                 1.1800
 Frc consts  --      1.3616                 0.6677                 0.6575
 IR Inten    --      7.3172                 2.0480                 2.0041
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.00   0.00   0.00     0.02   0.02  -0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.02
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.04   0.06
     4   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.24   0.27  -0.05
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.10  -0.16
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.35  -0.24  -0.23
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.06  -0.03
     8   1     0.00   0.00   0.01     0.00   0.00   0.00     0.09   0.04   0.41
     9   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.04  -0.27  -0.35
    10   1     0.00   0.00   0.01     0.00   0.00   0.00     0.10  -0.16   0.05
    11   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.01   0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    14   1     0.02   0.00   0.00     0.00   0.00   0.00    -0.07   0.02   0.01
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.10  -0.12  -0.22     0.06   0.34   0.09     0.00   0.00   0.00
    18   1    -0.20  -0.32   0.14    -0.03  -0.38   0.24     0.00   0.00   0.00
    19   1    -0.13  -0.16   0.11     0.12   0.43   0.02     0.00   0.00   0.00
    20   6     0.00  -0.15   0.01    -0.02  -0.01  -0.08     0.00   0.00   0.00
    21   6     0.05   0.04  -0.11     0.00  -0.03  -0.02     0.00   0.00   0.00
    22   1     0.06  -0.18  -0.12    -0.02   0.38   0.24     0.00   0.00   0.00
    23   6    -0.02   0.10   0.04     0.02  -0.04   0.07     0.00   0.00   0.00
    24   1     0.06   0.16   0.32    -0.04  -0.16  -0.37     0.00   0.00   0.00
    25   8     0.03  -0.01   0.05     0.00   0.00   0.01     0.00   0.00   0.00
    26   6     0.09   0.20   0.06     0.01   0.03   0.02     0.00   0.00   0.00
    27   1     0.00   0.17   0.01     0.08   0.05   0.18     0.00   0.00   0.00
    28   7    -0.05  -0.02  -0.03    -0.01   0.00  -0.01     0.00   0.00   0.00
    29   6     0.00  -0.13  -0.11     0.00  -0.02  -0.03     0.00   0.00   0.00
    30   8    -0.09  -0.01   0.02    -0.01   0.00   0.01     0.00   0.00   0.00
    31   1     0.25  -0.06   0.10     0.03  -0.01   0.01     0.00   0.00   0.00
    32   1     0.05   0.03   0.21    -0.05   0.16  -0.11     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.02   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.16  -0.23  -0.25
    41   1     0.00   0.00   0.01     0.00   0.00   0.00     0.07   0.03  -0.03
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    43   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.04  -0.02   0.01
    44   1     0.06   0.16   0.09     0.02   0.04   0.01     0.00   0.00   0.00
    45   1    -0.38  -0.03  -0.03    -0.06  -0.01   0.00     0.00   0.00   0.00
    46   1     0.18   0.05  -0.03     0.04   0.02  -0.01     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1004.9515              1007.1277              1013.9455
 Red. masses --      1.5172                 1.4687                 2.0657
 Frc consts  --      0.9028                 0.8777                 1.2513
 IR Inten    --      1.2750                 1.8142                 3.3925
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.03  -0.04     0.10   0.16  -0.03
     2   6     0.00   0.00   0.00     0.02  -0.06  -0.07    -0.13   0.01  -0.02
     3   6     0.00   0.00   0.00    -0.12  -0.03  -0.01     0.04  -0.10  -0.08
     4   1    -0.02   0.00   0.00     0.30   0.00  -0.08     0.45  -0.24  -0.07
     5   1     0.02  -0.02  -0.01    -0.41   0.42   0.18    -0.09   0.12   0.14
     6   1    -0.01   0.00   0.00     0.19   0.09   0.05     0.09   0.06   0.08
     7   6     0.00   0.00   0.00     0.09   0.06   0.06    -0.08  -0.01   0.04
     8   1     0.00   0.00   0.00    -0.13  -0.15  -0.10     0.14   0.20   0.22
     9   1     0.00   0.00   0.00    -0.15  -0.03   0.02     0.16   0.10   0.11
    10   1     0.00  -0.01  -0.01    -0.02   0.21   0.48     0.01  -0.15  -0.39
    11   6     0.00   0.00   0.00     0.00   0.00   0.01    -0.02  -0.02   0.02
    12   8     0.00   0.00   0.00    -0.02   0.00   0.01    -0.05   0.00   0.03
    13   7     0.00   0.00   0.00     0.02  -0.02   0.00     0.07  -0.05   0.00
    14   1     0.00   0.00   0.00    -0.07   0.00   0.01    -0.11  -0.06   0.01
    15   1     0.00   0.00   0.00     0.00  -0.03   0.01    -0.17  -0.04   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.14  -0.32   0.00     0.00  -0.01   0.00     0.02  -0.01  -0.02
    18   1    -0.15   0.04  -0.02    -0.01   0.00   0.00    -0.01  -0.02   0.01
    19   1    -0.15  -0.07   0.08    -0.01   0.00   0.00     0.00   0.01   0.01
    20   6     0.09   0.08  -0.04     0.00   0.00   0.00     0.00   0.00  -0.01
    21   6    -0.04  -0.09   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.15   0.04  -0.10     0.01   0.00   0.00     0.01   0.00  -0.01
    23   6    -0.09  -0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.18  -0.15  -0.22     0.01   0.00  -0.01     0.01   0.00   0.01
    25   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.02   0.01  -0.06     0.00   0.00   0.00     0.00  -0.01   0.01
    27   1     0.04   0.50  -0.16     0.00   0.02  -0.01     0.01   0.03   0.00
    28   7     0.02  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.04  -0.01   0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    32   1     0.05   0.41   0.40     0.00   0.02   0.02     0.00   0.01   0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.01     0.14  -0.15  -0.18    -0.06   0.13   0.10
    41   1     0.00  -0.01   0.00     0.02   0.04  -0.04     0.22   0.29  -0.11
    42   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.02  -0.02   0.01
    43   1     0.00   0.00   0.00     0.04  -0.02   0.00     0.14  -0.07   0.01
    44   1     0.08   0.04  -0.09     0.00   0.00   0.00    -0.01  -0.01   0.01
    45   1     0.00  -0.01   0.03     0.00   0.00   0.00     0.01   0.00   0.00
    46   1    -0.07  -0.02   0.01     0.00   0.00   0.00     0.01   0.01   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1026.8169              1080.1512              1109.1409
 Red. masses --      2.1828                 2.0565                 2.4487
 Frc consts  --      1.3560                 1.4136                 1.7748
 IR Inten    --     12.2650                58.1652                73.2979
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.00   0.00   0.00     0.23  -0.13   0.02
     2   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.04  -0.05   0.05
     3   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00  -0.05
     4   1     0.03  -0.01  -0.01     0.00   0.00   0.00     0.15  -0.17   0.01
     5   1    -0.02   0.02   0.01     0.00   0.00   0.00     0.02  -0.04   0.10
     6   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.16   0.11   0.10
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.03  -0.02
     8   1     0.01   0.01   0.01     0.00   0.00   0.00    -0.02  -0.04   0.11
     9   1     0.01   0.01   0.01     0.00   0.00   0.00    -0.04  -0.11  -0.14
    10   1     0.00  -0.01  -0.02     0.00   0.00   0.00     0.04  -0.04   0.11
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.14   0.12  -0.01
    14   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.28   0.21   0.02
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.08   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.28   0.08   0.28     0.35  -0.01  -0.23    -0.01   0.00   0.00
    18   1     0.15   0.33  -0.17     0.23   0.22  -0.09     0.00   0.00   0.00
    19   1     0.04  -0.12  -0.07     0.18   0.13  -0.15     0.00   0.00   0.00
    20   6    -0.04   0.04   0.07    -0.07   0.06   0.03     0.00   0.00   0.00
    21   6    -0.08   0.03   0.07     0.03  -0.05   0.04     0.00   0.00   0.00
    22   1    -0.05   0.09   0.07     0.12  -0.05  -0.14     0.00   0.00   0.00
    23   6     0.02  -0.07  -0.04    -0.07  -0.02   0.01     0.00   0.00   0.00
    24   1    -0.05  -0.11  -0.20     0.15  -0.11  -0.12     0.00   0.00   0.00
    25   8     0.03  -0.02   0.03    -0.02   0.02  -0.02     0.00   0.00   0.00
    26   6     0.11   0.15  -0.14     0.19  -0.05   0.07     0.00   0.00   0.00
    27   1    -0.07  -0.31  -0.02    -0.03  -0.43   0.11     0.00   0.01   0.00
    28   7     0.07  -0.04   0.06    -0.13   0.03  -0.09     0.00   0.00   0.00
    29   6    -0.02  -0.05  -0.04     0.00  -0.01   0.00     0.00   0.00   0.00
    30   8    -0.07  -0.03   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    31   1     0.20  -0.05   0.09     0.04   0.01   0.01     0.00   0.00   0.00
    32   1    -0.04  -0.04  -0.17     0.05   0.23   0.30     0.00   0.00  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.02   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.38  -0.19  -0.07
    41   1     0.02   0.02  -0.01     0.01   0.00   0.00     0.61  -0.08   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.03  -0.02
    43   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.06  -0.02  -0.02
    44   1     0.27   0.29  -0.26     0.25  -0.03   0.05     0.00   0.00   0.00
    45   1    -0.23  -0.05   0.06    -0.13   0.04  -0.10     0.00   0.00   0.00
    46   1    -0.10  -0.02   0.03    -0.13   0.04  -0.09     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1144.1819              1155.3460              1166.0873
 Red. masses --      1.6441                 2.0385                 1.4984
 Frc consts  --      1.2681                 1.6032                 1.2004
 IR Inten    --     24.0482                 6.7147               231.7566
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.13   0.01  -0.04     0.03  -0.05   0.03
     2   6     0.00   0.00   0.00    -0.10   0.09   0.15     0.03   0.11  -0.03
     3   6     0.00   0.00   0.00     0.06  -0.07  -0.03    -0.03  -0.07   0.01
     4   1     0.00   0.00   0.00     0.19  -0.10  -0.03     0.16   0.07  -0.08
     5   1     0.00   0.00   0.00     0.03  -0.02   0.04    -0.24   0.23   0.03
     6   1     0.00   0.00   0.00     0.15  -0.05  -0.01     0.28  -0.04  -0.03
     7   6     0.00   0.00   0.00     0.07   0.00  -0.12    -0.03  -0.04   0.01
     8   1     0.00   0.00   0.00    -0.14  -0.21  -0.22     0.06   0.09  -0.05
     9   1     0.00   0.00   0.00    -0.21  -0.14  -0.21     0.08   0.09   0.11
    10   1     0.00   0.00   0.00    -0.03   0.13   0.29    -0.04  -0.03  -0.25
    11   6     0.00   0.00   0.00     0.01   0.05   0.03     0.00  -0.03  -0.01
    12   8     0.00   0.00   0.00    -0.01   0.00  -0.01     0.01   0.00   0.00
    13   7     0.00   0.00   0.00     0.02  -0.03   0.00    -0.11   0.01   0.02
    14   1     0.00  -0.01   0.00    -0.01   0.08   0.04     0.45   0.07   0.02
    15   1     0.00   0.00   0.00     0.44  -0.09   0.00     0.45   0.05  -0.14
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.24   0.26  -0.04     0.01   0.00   0.00     0.00   0.00   0.00
    18   1    -0.03  -0.19   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.02  -0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.01  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.07   0.13   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.14  -0.15  -0.27     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.08  -0.05  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.17  -0.13  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.02  -0.04   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.05  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.05   0.17   0.25     0.00   0.00   0.01     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.22   0.17   0.25     0.32   0.23   0.07
    41   1     0.00   0.00   0.00     0.38   0.12  -0.08     0.08  -0.13   0.09
    42   8     0.00   0.00   0.00     0.02  -0.02   0.00    -0.02   0.02  -0.01
    43   1     0.00   0.00   0.00    -0.07   0.02   0.00     0.03   0.00  -0.01
    44   1    -0.54   0.01  -0.03    -0.01   0.00   0.00     0.00   0.00   0.00
    45   1     0.03  -0.01   0.14     0.00   0.00   0.00     0.00   0.00  -0.01
    46   1    -0.41   0.02  -0.03    -0.01   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1202.8220              1235.2903              1240.3111
 Red. masses --      2.2643                 1.4265                 1.8414
 Frc consts  --      1.9302                 1.2825                 1.6690
 IR Inten    --    134.4892                79.3269               171.2324
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.06  -0.05    -0.01   0.01   0.00
     2   6     0.00   0.00   0.00     0.03  -0.10   0.04     0.02  -0.01   0.00
     3   6     0.00   0.00   0.00    -0.01   0.06  -0.04    -0.01   0.01  -0.01
     4   1     0.00   0.00   0.00    -0.02  -0.11   0.05     0.01  -0.01   0.00
     5   1     0.00   0.00   0.00     0.10  -0.09   0.07     0.00   0.00   0.02
     6   1     0.00   0.00   0.00    -0.26   0.12   0.09    -0.03   0.02   0.02
     7   6     0.00   0.00   0.00    -0.02   0.04  -0.01    -0.01   0.00   0.00
     8   1     0.00   0.00   0.00     0.00  -0.01   0.16     0.01   0.01   0.03
     9   1     0.00   0.00   0.00     0.01  -0.08  -0.12     0.01  -0.01  -0.01
    10   1     0.00   0.00   0.00     0.06  -0.07   0.06     0.01  -0.02  -0.02
    11   6     0.00   0.00   0.00     0.01   0.04   0.02    -0.01   0.01  -0.01
    12   8     0.00   0.00   0.00    -0.02  -0.01   0.01    -0.01   0.00   0.00
    13   7     0.00   0.00   0.00    -0.07  -0.05   0.03    -0.01   0.00   0.00
    14   1    -0.01   0.00   0.00     0.67  -0.08   0.00    -0.01   0.03   0.01
    15   1     0.00   0.00   0.00     0.23   0.09  -0.20     0.07  -0.02   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.23   0.36   0.19     0.00   0.00   0.00     0.08   0.14  -0.08
    18   1    -0.22  -0.04  -0.01     0.00   0.00   0.00     0.03   0.13  -0.06
    19   1    -0.23  -0.38   0.17     0.00   0.00   0.00    -0.01  -0.22  -0.03
    20   6     0.09  -0.08   0.05     0.00   0.00   0.00    -0.01  -0.02   0.07
    21   6    -0.09   0.18  -0.02     0.00   0.00   0.00     0.06   0.06  -0.09
    22   1     0.02   0.09   0.02     0.00   0.00   0.00     0.11   0.15  -0.01
    23   6     0.00  -0.07  -0.01     0.00   0.00   0.00    -0.04  -0.04   0.05
    24   1    -0.04  -0.12  -0.23     0.00   0.00   0.00     0.05  -0.13  -0.19
    25   8    -0.08   0.02  -0.05     0.00   0.00   0.00     0.13  -0.02   0.05
    26   6     0.13  -0.07   0.03     0.00   0.00   0.00    -0.05  -0.01  -0.05
    27   1    -0.01   0.24  -0.16     0.00   0.00   0.00    -0.06  -0.13  -0.07
    28   7    -0.07   0.02  -0.05     0.00   0.00   0.00    -0.04  -0.01   0.02
    29   6     0.02  -0.02   0.07     0.00   0.00   0.00    -0.05   0.07  -0.03
    30   8     0.04   0.00   0.00     0.00   0.00   0.00    -0.07  -0.02  -0.01
    31   1     0.23  -0.02   0.08     0.02   0.00   0.01    -0.51   0.07  -0.20
    32   1    -0.04   0.08  -0.12     0.00   0.00   0.00    -0.03   0.21   0.05
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    37   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.02   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    39   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    40   1     0.00   0.00   0.00     0.09  -0.16  -0.03     0.02  -0.02  -0.01
    41   1     0.00   0.00   0.00    -0.02   0.35  -0.25     0.03  -0.03   0.03
    42   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.02  -0.01   0.00
    43   1     0.00   0.00   0.00     0.07  -0.04   0.00    -0.07   0.03   0.00
    44   1     0.25  -0.17   0.11     0.00   0.00   0.00     0.16  -0.19   0.09
    45   1     0.13   0.02  -0.09    -0.01   0.00   0.00     0.09   0.00  -0.11
    46   1     0.17   0.04  -0.03    -0.01   0.00   0.00     0.48  -0.03   0.09
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1242.1486              1256.5885              1259.2108
 Red. masses --      1.7783                 1.6883                 1.7059
 Frc consts  --      1.6166                 1.5707                 1.5937
 IR Inten    --    129.3120                16.0089                13.4138
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.04   0.04     0.00   0.00   0.00    -0.03  -0.07  -0.02
     2   6     0.09  -0.04   0.02     0.00   0.00   0.00     0.12   0.02   0.13
     3   6    -0.03   0.03  -0.04     0.00   0.00   0.00    -0.06  -0.02  -0.07
     4   1     0.06  -0.07   0.00     0.00   0.00   0.00     0.26  -0.15  -0.04
     5   1    -0.03   0.02   0.10     0.00   0.00   0.00    -0.13   0.11   0.21
     6   1    -0.13   0.13   0.10     0.00   0.00   0.00    -0.01   0.18   0.15
     7   6    -0.05   0.01   0.00     0.00   0.00   0.00    -0.06   0.06  -0.07
     8   1     0.06   0.09   0.16     0.00   0.00   0.00     0.01   0.02   0.21
     9   1     0.09  -0.03  -0.06     0.00   0.00   0.00     0.08  -0.21  -0.34
    10   1     0.03  -0.11  -0.11     0.00   0.00   0.00     0.11  -0.18  -0.04
    11   6    -0.06   0.05  -0.07     0.00   0.00   0.00     0.02  -0.02   0.02
    12   8    -0.06   0.01   0.03     0.00   0.00   0.00     0.03   0.00  -0.02
    13   7    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.04   0.02   0.00
    14   1    -0.26   0.16   0.05     0.01   0.00   0.00    -0.11  -0.09  -0.03
    15   1     0.36  -0.13   0.06     0.01   0.00   0.00    -0.32   0.03   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.02   0.01    -0.18   0.10   0.39     0.00   0.00   0.00
    18   1    -0.01  -0.02   0.01    -0.04  -0.25   0.12     0.00   0.00   0.00
    19   1     0.00   0.03   0.01     0.00   0.27   0.05     0.00   0.00   0.00
    20   6     0.00   0.00  -0.01     0.00  -0.01  -0.09     0.00   0.00   0.00
    21   6    -0.01  -0.01   0.01     0.00   0.00   0.17     0.00   0.00   0.00
    22   1    -0.02  -0.02   0.00     0.00  -0.32  -0.24     0.00   0.00   0.00
    23   6     0.00   0.01  -0.01    -0.03   0.04  -0.09     0.00   0.00   0.00
    24   1    -0.01   0.02   0.03     0.07   0.09   0.17     0.00   0.00   0.00
    25   8    -0.02   0.00  -0.01     0.05  -0.01   0.02     0.00   0.00   0.00
    26   6     0.01   0.00   0.01     0.05  -0.02  -0.05     0.00   0.00   0.00
    27   1     0.01   0.02   0.01     0.08   0.16   0.12     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.06   0.00   0.01     0.00   0.00   0.00
    29   6     0.01  -0.01   0.00    -0.02   0.03  -0.01     0.00   0.00   0.00
    30   8     0.01   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
    31   1     0.08  -0.01   0.03    -0.16   0.02  -0.07    -0.01   0.00   0.00
    32   1     0.00  -0.03  -0.01     0.03  -0.15   0.07     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    40   1     0.12  -0.09  -0.04     0.00   0.00  -0.01     0.19   0.20   0.32
    41   1     0.18  -0.26   0.25     0.00   0.01   0.00    -0.35  -0.11   0.00
    42   8     0.13  -0.06   0.00     0.00   0.00   0.00    -0.04   0.02   0.00
    43   1    -0.53   0.25   0.01     0.01   0.00   0.00     0.13  -0.06  -0.01
    44   1    -0.02   0.02  -0.01     0.35  -0.11   0.00     0.00   0.00   0.00
    45   1    -0.02   0.00   0.01     0.07   0.01  -0.13     0.01   0.00   0.00
    46   1    -0.07   0.00  -0.01     0.36  -0.01   0.06     0.01   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1272.9927              1283.4563              1304.4261
 Red. masses --      1.4114                 1.5887                 1.3312
 Frc consts  --      1.3476                 1.5419                 1.3345
 IR Inten    --    294.7342                72.8439                25.8696
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.09   0.09   0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.03  -0.05  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.04  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.03  -0.05   0.02     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.05  -0.04   0.02     0.00   0.00   0.00
     6   1     0.01   0.00   0.00    -0.14   0.07   0.04     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.04   0.05   0.09     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.03   0.02   0.03     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00  -0.03  -0.03     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.02  -0.05   0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.07   0.00  -0.03     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.01  -0.03  -0.04     0.00   0.00   0.00
    14   1     0.01  -0.01   0.00    -0.33   0.20   0.05    -0.01   0.00   0.00
    15   1    -0.02   0.01   0.00     0.46  -0.18   0.08    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04   0.00  -0.03     0.00   0.00  -0.01     0.01   0.00   0.03
    18   1    -0.08  -0.04   0.01     0.00   0.00   0.00     0.04   0.00   0.01
    19   1    -0.08  -0.03   0.07     0.00   0.00   0.00     0.02   0.01  -0.02
    20   6     0.04   0.00  -0.02     0.00   0.00   0.00    -0.02   0.00   0.00
    21   6    -0.08   0.01   0.01     0.00   0.00   0.00     0.06   0.01  -0.01
    22   1    -0.07   0.01   0.08    -0.01   0.00   0.01     0.06   0.00  -0.07
    23   6     0.04   0.00  -0.01     0.00   0.00   0.00    -0.03   0.00   0.01
    24   1    -0.07   0.04   0.03     0.00   0.00   0.00     0.05  -0.03  -0.02
    25   8     0.07   0.00   0.02     0.00   0.00   0.00    -0.05  -0.01  -0.01
    26   6     0.07  -0.04   0.05     0.00   0.00   0.00    -0.08  -0.01  -0.07
    27   1     0.03   0.09  -0.01     0.00   0.00   0.00     0.00  -0.09   0.04
    28   7     0.06   0.02  -0.05     0.00   0.00   0.00     0.05   0.03   0.02
    29   6    -0.03   0.04   0.00     0.00   0.00   0.00     0.00   0.01   0.04
    30   8    -0.03  -0.01  -0.01     0.00   0.00   0.00     0.05   0.02   0.00
    31   1    -0.41   0.07  -0.18    -0.02   0.00  -0.01     0.34  -0.07   0.13
    32   1     0.01  -0.08  -0.07     0.00   0.00   0.00    -0.01   0.06   0.04
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.02   0.01   0.02     0.00   0.00   0.00    -0.02   0.01   0.02
    38   1     0.01  -0.02   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    39   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.01   0.01     0.20  -0.11  -0.09     0.00   0.00   0.00
    41   1    -0.01   0.00  -0.01     0.24  -0.08   0.17    -0.01   0.00   0.00
    42   8     0.00   0.00   0.00    -0.10   0.03   0.02     0.00   0.00   0.00
    43   1    -0.02   0.01   0.00     0.53  -0.26   0.01     0.01   0.00   0.00
    44   1     0.02  -0.24   0.23    -0.01  -0.01   0.01     0.17  -0.36   0.20
    45   1    -0.58   0.00   0.04    -0.03   0.00   0.00    -0.68   0.01  -0.14
    46   1    -0.47  -0.11  -0.06    -0.04  -0.01   0.00     0.23  -0.23   0.14
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1345.5657              1348.3490              1413.1754
 Red. masses --      1.3801                 1.6096                 1.3197
 Frc consts  --      1.4722                 1.7242                 1.5528
 IR Inten    --      4.0554                 2.9108                15.0243
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.13  -0.10   0.03     0.01  -0.01  -0.02
     2   6     0.00   0.00   0.00     0.09   0.06  -0.01    -0.12   0.02   0.05
     3   6     0.00   0.00   0.00    -0.03   0.00  -0.01     0.01   0.05  -0.04
     4   1     0.00   0.00   0.00     0.09   0.01  -0.03     0.09  -0.19   0.06
     5   1     0.00   0.00   0.00    -0.03   0.01   0.02     0.16  -0.16   0.04
     6   1     0.00   0.00   0.00     0.03   0.06   0.04    -0.05   0.02  -0.05
     7   6     0.00   0.00   0.00    -0.04  -0.04   0.03     0.03  -0.01   0.00
     8   1     0.00   0.00   0.00     0.07   0.12  -0.03    -0.05  -0.08  -0.05
     9   1    -0.01   0.00   0.00     0.15   0.07   0.11    -0.11   0.00   0.02
    10   1     0.00   0.00   0.01    -0.03  -0.05  -0.14    -0.02   0.06  -0.02
    11   6     0.00   0.00   0.00     0.04   0.01   0.07     0.02  -0.05   0.03
    12   8     0.00   0.00   0.00     0.00   0.00  -0.02    -0.01   0.01   0.00
    13   7     0.00   0.00   0.00     0.04   0.02   0.00     0.01   0.02   0.02
    14   1     0.00   0.00   0.00    -0.04  -0.09  -0.03     0.03  -0.06  -0.01
    15   1     0.01   0.00   0.00    -0.20   0.01   0.05    -0.18   0.06   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.19  -0.45  -0.04    -0.01  -0.02   0.00    -0.01  -0.02   0.00
    18   1     0.01  -0.05   0.03     0.00   0.00   0.00     0.00  -0.01   0.00
    19   1     0.04   0.09  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.03   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.04   0.08   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.04  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.08   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.12   0.05  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.01  -0.07   0.02     0.00   0.00   0.00     0.00   0.00   0.01
    28   7    -0.04  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.04   0.07   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.15  -0.04   0.06     0.01   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01   0.00  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.01   0.01     0.00  -0.25  -0.33     0.80  -0.14  -0.19
    41   1    -0.02  -0.02   0.01     0.52   0.47  -0.32     0.13  -0.19   0.10
    42   8     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.02  -0.02
    43   1     0.00   0.00   0.00    -0.14   0.07  -0.02    -0.17   0.09  -0.01
    44   1    -0.55  -0.39   0.36    -0.02  -0.02   0.02     0.01   0.00   0.00
    45   1     0.15   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.18   0.06   0.01     0.01   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1414.0057              1418.0425              1422.2907
 Red. masses --      1.4718                 1.5353                 1.3817
 Frc consts  --      1.7338                 1.8190                 1.6468
 IR Inten    --     11.7449                24.9481                 2.2188
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.01  -0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.11   0.11     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.02  -0.04     0.00   0.00   0.00
     4   1     0.00  -0.01   0.00     0.08  -0.04  -0.03     0.00   0.00   0.00
     5   1     0.01  -0.01   0.00     0.01  -0.02   0.10     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.04   0.09   0.07     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01  -0.05   0.03     0.00   0.00   0.00
     8   1     0.00   0.00  -0.01    -0.02   0.02  -0.25     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01  -0.07   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.06   0.04  -0.22     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.05   0.08  -0.07     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.08  -0.02   0.00     0.00   0.00   0.00
    15   1    -0.01   0.00   0.00    -0.03   0.03  -0.03    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.17   0.75   0.15     0.01  -0.01  -0.02     0.58   0.05  -0.54
    18   1    -0.04   0.17  -0.09     0.00   0.00   0.00    -0.12   0.05  -0.06
    19   1     0.05  -0.06  -0.01     0.00   0.00   0.00    -0.07   0.03   0.11
    20   6     0.04   0.01   0.05     0.00   0.00   0.00     0.04  -0.01   0.00
    21   6    -0.04  -0.15  -0.04     0.00   0.00   0.00    -0.11  -0.01   0.09
    22   1    -0.09  -0.02   0.02     0.00   0.00   0.00    -0.05  -0.12   0.04
    23   6    -0.01   0.03  -0.04     0.00   0.00   0.00     0.04   0.01   0.02
    24   1     0.00   0.10   0.19     0.00   0.00  -0.01    -0.13   0.00  -0.13
    25   8     0.00  -0.03   0.02     0.00   0.00   0.00     0.00   0.01   0.00
    26   6     0.02   0.04  -0.02     0.00   0.00   0.00     0.02  -0.01  -0.08
    27   1    -0.04   0.11  -0.17     0.00   0.00   0.00     0.03   0.10  -0.03
    28   7    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.02   0.02   0.04
    29   6    -0.03   0.06  -0.03     0.00   0.00   0.00     0.01  -0.02   0.02
    30   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.19  -0.05   0.08     0.00   0.00   0.00    -0.04   0.01  -0.02
    32   1     0.06  -0.01   0.16     0.00   0.00  -0.01    -0.02  -0.10  -0.14
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.02  -0.01  -0.01    -0.18  -0.50  -0.52     0.01   0.01   0.01
    41   1     0.00  -0.01   0.01    -0.27  -0.20   0.09     0.01   0.00   0.00
    42   8     0.00   0.00   0.00     0.01  -0.04   0.03     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.29  -0.16   0.03    -0.01   0.00   0.00
    44   1    -0.19  -0.21   0.21     0.00   0.01  -0.01    -0.13   0.10  -0.16
    45   1     0.08  -0.01   0.00     0.00   0.00   0.00    -0.13   0.02  -0.13
    46   1    -0.02   0.05  -0.02     0.01   0.00   0.00     0.31  -0.05   0.10
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1434.7092              1444.2040              1461.6664
 Red. masses --      1.4314                 1.6563                 1.2728
 Frc consts  --      1.7360                 2.0353                 1.6022
 IR Inten    --     57.1700                79.9811                15.6888
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.01  -0.04     0.00   0.00   0.00     0.00   0.01   0.00
     2   6     0.01  -0.03  -0.04     0.00   0.00   0.00     0.03  -0.03  -0.03
     3   6     0.00   0.00   0.02     0.00   0.00   0.00    -0.10   0.06   0.04
     4   1     0.00   0.04   0.00     0.00   0.00   0.00     0.43  -0.16   0.06
     5   1    -0.03   0.03  -0.10     0.00   0.00   0.00     0.22  -0.39  -0.14
     6   1    -0.06  -0.04  -0.02     0.01   0.00   0.00     0.38  -0.14  -0.28
     7   6     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.04   0.07
     8   1    -0.01   0.00   0.03     0.00   0.00   0.00    -0.15  -0.05  -0.24
     9   1     0.03  -0.01  -0.03     0.00   0.00   0.00    -0.01  -0.24  -0.21
    10   1     0.03  -0.03   0.03     0.00   0.00   0.00     0.08  -0.08  -0.27
    11   6    -0.06   0.10  -0.08     0.00  -0.01   0.00     0.00  -0.01   0.00
    12   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.03   0.05     0.00   0.00   0.00     0.00  -0.01   0.00
    14   1     0.24  -0.21  -0.03    -0.01   0.01   0.00     0.00   0.03   0.01
    15   1    -0.35   0.13  -0.01     0.02  -0.01   0.00     0.05   0.00  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.01  -0.01     0.23  -0.16  -0.28     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.02  -0.02  -0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.05   0.03   0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.02   0.06   0.05     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.02  -0.02   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.05  -0.03  -0.09     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.02  -0.06   0.04     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.07   0.02   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.03   0.05   0.05     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.01  -0.04  -0.03     0.00   0.00   0.00
    29   6     0.00   0.01   0.00    -0.08   0.13  -0.10     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.02  -0.01   0.01     0.00   0.00   0.00
    31   1     0.02  -0.01   0.01     0.38  -0.11   0.18     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.01  -0.02  -0.07     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    40   1     0.05   0.16   0.16     0.00  -0.01  -0.01    -0.11   0.05   0.07
    41   1     0.60  -0.35   0.20    -0.03   0.02  -0.01     0.02   0.01   0.00
    42   8     0.01  -0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.30  -0.17   0.03    -0.02   0.01   0.00     0.00   0.00   0.00
    44   1     0.03  -0.01   0.01     0.53  -0.20   0.16     0.00   0.00   0.00
    45   1     0.01   0.00   0.01     0.28  -0.03   0.16     0.00   0.00   0.00
    46   1    -0.01   0.00  -0.01    -0.30   0.08  -0.11     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1463.0168              1481.0147              1483.1628
 Red. masses --      1.2739                 1.2426                 1.2459
 Frc consts  --      1.6066                 1.6058                 1.6148
 IR Inten    --      9.2056                 7.0686                 7.2247
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.01   0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.06   0.03   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.27  -0.10   0.02     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.16  -0.27  -0.03     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.28  -0.04  -0.14     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.02  -0.05  -0.10     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.24   0.10   0.37     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.12   0.38   0.30     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.08   0.06   0.46     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.01   0.02  -0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.03  -0.03  -0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.09  -0.05     0.00   0.00   0.00     0.07  -0.02  -0.06
    18   1     0.16   0.31  -0.30     0.00   0.00   0.00    -0.14  -0.22   0.20
    19   1     0.23   0.40   0.03     0.00   0.00   0.00    -0.23  -0.25   0.05
    20   6    -0.03  -0.11   0.02     0.00   0.00   0.00     0.03   0.07  -0.03
    21   6     0.00   0.04   0.02     0.00   0.00   0.00    -0.01   0.01   0.03
    22   1    -0.08   0.30   0.15     0.00   0.00   0.00    -0.17   0.36   0.22
    23   6     0.01  -0.06  -0.06     0.00   0.00   0.00     0.01  -0.07  -0.09
    24   1    -0.07   0.08   0.32     0.00   0.00   0.00    -0.11   0.12   0.43
    25   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.00
    27   1    -0.04   0.44  -0.01     0.00   0.00   0.00     0.06  -0.32   0.08
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    29   6     0.01  -0.02   0.01     0.00   0.00   0.00    -0.01   0.01  -0.02
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.05   0.01  -0.02     0.00   0.00   0.00     0.03  -0.01   0.02
    32   1     0.09   0.25   0.17     0.00   0.00   0.00     0.15   0.29   0.26
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.07  -0.06  -0.04     0.00   0.00   0.00
    41   1     0.00   0.00   0.00    -0.07  -0.06   0.03     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.05  -0.03   0.00     0.00   0.00   0.00
    44   1     0.06  -0.01  -0.01     0.00   0.00   0.00     0.01   0.09  -0.09
    45   1    -0.03   0.00  -0.02     0.00   0.00   0.00    -0.02   0.00  -0.03
    46   1     0.02   0.00   0.00     0.00   0.00   0.00     0.10  -0.02   0.03
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1505.3646              1520.7045              1528.9325
 Red. masses --      2.0168                 1.8920                 1.0478
 Frc consts  --      2.6928                 2.5779                 1.4431
 IR Inten    --     91.8773                92.1071                 1.9203
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03  -0.12   0.12     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.04   0.00  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.02   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.14  -0.14   0.06     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.03   0.06  -0.17     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.16  -0.15  -0.14     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.02  -0.02   0.09     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.16  -0.02   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.05   0.10  -0.06     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.09   0.16  -0.08     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.02  -0.02   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00  -0.04     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.22   0.07   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.12  -0.10   0.07     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.17   0.00  -0.12     0.00   0.00   0.00     0.02  -0.04  -0.03
    18   1     0.03  -0.09   0.09     0.00   0.00   0.00    -0.43   0.11  -0.11
    19   1    -0.01  -0.10  -0.06     0.00   0.00   0.00    -0.05   0.28   0.20
    20   6    -0.01   0.03   0.00     0.00   0.00   0.00     0.04  -0.01   0.00
    21   6     0.00  -0.02   0.03     0.00   0.00   0.00    -0.01   0.00   0.01
    22   1    -0.11  -0.03   0.08     0.00   0.00   0.00     0.19   0.37  -0.05
    23   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.04   0.00   0.00
    24   1    -0.06   0.01  -0.01     0.00   0.00   0.00     0.50  -0.08   0.17
    25   8    -0.03   0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.05   0.15  -0.08     0.00   0.00   0.00     0.00   0.01  -0.01
    27   1     0.00  -0.07   0.01     0.00   0.00   0.00    -0.03  -0.26  -0.13
    28   7     0.00  -0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.09  -0.14   0.13     0.00   0.00   0.00     0.01  -0.01   0.01
    30   8    -0.02   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.27   0.08  -0.14     0.00   0.00   0.00    -0.02   0.01  -0.01
    32   1     0.06   0.02   0.11     0.00   0.00   0.00    -0.06  -0.32  -0.09
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01   0.02   0.01    -0.01   0.01   0.00     0.00   0.00   0.00
    37   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.01     0.00   0.00   0.02     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00     0.43   0.13   0.09     0.00   0.00   0.00
    41   1     0.00  -0.01   0.00    -0.21   0.48  -0.28     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.03  -0.05   0.03     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.23  -0.14   0.02     0.00   0.00   0.00
    44   1     0.37  -0.46   0.41     0.00   0.00   0.00     0.02  -0.03   0.03
    45   1     0.31  -0.04   0.09     0.01   0.00   0.00     0.04   0.00   0.01
    46   1    -0.20   0.13  -0.11     0.00   0.00   0.00    -0.02   0.01  -0.01
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1531.9196              1544.3077              1546.6796
 Red. masses --      1.0408                 1.0602                 1.0536
 Frc consts  --      1.4391                 1.4897                 1.4850
 IR Inten    --      0.5949                 4.6277                11.9941
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
     2   6     0.00  -0.01  -0.01     0.01  -0.01  -0.03     0.00   0.00   0.00
     3   6     0.02   0.03  -0.02    -0.02   0.00  -0.04     0.00   0.00   0.00
     4   1    -0.23  -0.38   0.21    -0.36  -0.02   0.04     0.00   0.00   0.00
     5   1    -0.05   0.14   0.32     0.13  -0.16   0.53     0.00   0.00   0.00
     6   1     0.06  -0.20  -0.26     0.43   0.17   0.06     0.00   0.00   0.00
     7   6    -0.02  -0.03   0.02     0.03   0.00   0.00     0.00   0.00   0.00
     8   1     0.21   0.39  -0.26     0.02  -0.10   0.24     0.00   0.00   0.00
     9   1     0.29  -0.18  -0.19    -0.39  -0.01   0.05     0.00   0.00   0.00
    10   1    -0.16   0.21   0.19    -0.07   0.13  -0.23     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01  -0.01   0.00     0.00  -0.02  -0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.09  -0.01
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.38   0.13  -0.12
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.37  -0.16   0.21
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.04
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.03  -0.01
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.27   0.16  -0.16
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11   0.02   0.18
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.22   0.11   0.55
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.02  -0.25
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.04   0.04    -0.02   0.07   0.05     0.00   0.00   0.00
    41   1     0.01  -0.01   0.00     0.06   0.05  -0.03     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.04  -0.02   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.03   0.04
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.00   0.03
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1552.0666              1552.1672              1557.9689
 Red. masses --      1.0621                 1.0442                 1.0458
 Frc consts  --      1.5075                 1.4822                 1.4956
 IR Inten    --     11.0098                15.7908                16.3748
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01  -0.03   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.02  -0.02   0.01     0.00   0.00   0.00
     4   1     0.01   0.01  -0.01     0.15   0.34  -0.18     0.00   0.00   0.00
     5   1     0.00  -0.01  -0.01     0.09  -0.17  -0.21     0.00   0.00   0.00
     6   1     0.00   0.01   0.01     0.00   0.21   0.25     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01  -0.03   0.01     0.00   0.00   0.00
     8   1     0.01   0.01   0.00     0.30   0.38  -0.01     0.00   0.00   0.01
     9   1    -0.01  -0.01  -0.01    -0.12  -0.25  -0.19    -0.01   0.00   0.00
    10   1    -0.01   0.02   0.00    -0.31   0.44  -0.01     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.02  -0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.08   0.02   0.10     0.00   0.00   0.00     0.04   0.02   0.01
    18   1    -0.33   0.25  -0.24     0.01  -0.01   0.01    -0.14  -0.10   0.09
    19   1    -0.26   0.31   0.38     0.01  -0.01  -0.01     0.17   0.03  -0.13
    20   6     0.03  -0.02  -0.02     0.00   0.00   0.00     0.01   0.01   0.01
    21   6     0.04  -0.01  -0.03     0.00   0.00   0.00    -0.01  -0.02   0.03
    22   1    -0.08  -0.30  -0.02     0.00   0.01   0.00     0.42   0.01  -0.32
    23   6     0.02   0.00   0.01     0.00   0.00   0.00     0.00  -0.03   0.03
    24   1    -0.37   0.06  -0.12     0.01   0.00   0.00    -0.26   0.12   0.29
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    27   1     0.08  -0.30   0.15     0.00   0.01  -0.01    -0.10  -0.03  -0.26
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    32   1     0.03   0.27   0.04     0.00  -0.01   0.00    -0.17   0.40  -0.44
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.05   0.02   0.06     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    44   1    -0.01  -0.01   0.02     0.00   0.00   0.00     0.02  -0.01   0.01
    45   1     0.03   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.03
    46   1    -0.02   0.00  -0.01     0.00   0.00   0.00    -0.06   0.00  -0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1558.6140              1655.4517              1668.5545
 Red. masses --      1.1076                 1.0792                 1.0907
 Frc consts  --      1.5853                 1.7426                 1.7891
 IR Inten    --      5.9729               116.8980               167.2178
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.05  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.14   0.27  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.16  -0.23   0.16     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.25   0.28   0.25     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.03   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.12   0.02  -0.33     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.48   0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.16  -0.24   0.28     0.00   0.00   0.00     0.00   0.00   0.00
    11   6    -0.02   0.03  -0.02     0.00   0.00   0.00    -0.01   0.00   0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.05   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.04  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.01  -0.03  -0.06     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.07
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.41   0.48   0.32
    37   1     0.00   0.00   0.00    -0.22  -0.07   0.63     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.39   0.48   0.38     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12  -0.08   0.69
    40   1     0.17   0.05   0.03     0.00   0.00   0.00    -0.01   0.00   0.00
    41   1    -0.02   0.09  -0.05     0.00   0.00   0.00     0.00  -0.01   0.00
    42   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.05  -0.03   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.03   0.00   0.09     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.02  -0.08   0.03     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1701.4029              1723.5570              1816.4795
 Red. masses --      1.0907                 1.0908                 9.5449
 Frc consts  --      1.8603                 1.9091                18.5560
 IR Inten    --     97.4731                62.3041              1244.7369
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02   0.01     0.00   0.00   0.00    -0.04  -0.04   0.05
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00   0.01
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.03   0.02   0.03     0.00   0.00   0.00     0.01   0.01  -0.01
     9   1    -0.02   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.02
    10   1    -0.02   0.03   0.00     0.00   0.00   0.00    -0.01   0.02   0.01
    11   6    -0.02   0.00   0.01     0.00   0.00   0.00     0.57   0.06  -0.31
    12   8     0.01   0.00  -0.01     0.00   0.00   0.00    -0.35  -0.02   0.18
    13   7     0.03  -0.06   0.02     0.00   0.00   0.00     0.01  -0.01  -0.01
    14   1    -0.08   0.64   0.25     0.00  -0.01   0.00    -0.11   0.17   0.05
    15   1    -0.18   0.42  -0.55     0.00  -0.01   0.01    -0.03   0.08  -0.11
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.02  -0.01   0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.02   0.00  -0.01     0.01   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.00
    26   6     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.02  -0.03   0.01
    27   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.01   0.00
    28   7     0.00   0.00   0.00     0.02  -0.03   0.06     0.01   0.00   0.01
    29   6     0.00   0.00   0.00    -0.02  -0.01   0.00     0.27   0.14   0.00
    30   8     0.00   0.00   0.00     0.02   0.01   0.00    -0.17  -0.08   0.00
    31   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.16  -0.04   0.07
    32   1     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00  -0.01
    33   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.04   0.06   0.04
    37   1     0.00   0.00   0.00    -0.03  -0.01   0.08     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.03   0.09   0.05     0.00   0.00   0.00
    39   1     0.00   0.00  -0.01    -0.01  -0.01   0.00     0.00  -0.01   0.02
    40   1     0.01   0.01   0.01     0.00   0.00   0.00     0.06   0.00   0.03
    41   1     0.03   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02   0.02
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01   0.02
    43   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.35  -0.18   0.02
    44   1     0.00   0.00   0.00     0.02   0.00   0.00    -0.01  -0.01   0.00
    45   1     0.00   0.00  -0.01    -0.09  -0.05  -0.74    -0.07   0.00  -0.11
    46   1     0.00   0.01   0.00    -0.13   0.60  -0.20    -0.02   0.07  -0.02
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1817.2355              3108.2111              3111.1983
 Red. masses --      9.3017                 1.0379                 1.0377
 Frc consts  --     18.0982                 5.9081                 5.9178
 IR Inten    --    213.0017                35.7603                39.6711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.07  -0.15
     5   1     0.00   0.00   0.01     0.00   0.00   0.00     0.12   0.09   0.00
     6   1     0.02   0.00   0.00     0.00   0.00   0.00     0.01  -0.07   0.07
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.05
     8   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.49  -0.37  -0.14
     9   1     0.01   0.01   0.01     0.00   0.00   0.00    -0.06   0.41  -0.41
    10   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.36  -0.24   0.01
    11   6    -0.26  -0.03   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.16   0.01  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.04  -0.08  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00  -0.04   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.01    -0.02   0.01  -0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.01   0.14   0.17     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.14   0.07  -0.16     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00  -0.02   0.01     0.00   0.00   0.00
    21   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.02   0.00  -0.01     0.41  -0.18   0.49     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.03  -0.04     0.00   0.00   0.00
    24   1     0.00   0.01   0.02     0.12   0.47  -0.15     0.00   0.00   0.00
    25   8    -0.06  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.04  -0.06   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.02   0.00     0.18   0.00  -0.07     0.00   0.00   0.00
    28   7     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.57   0.29   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.35  -0.16  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.34  -0.08   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01   0.00  -0.02    -0.38   0.00   0.14     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.06  -0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.03   0.01  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.03   0.00  -0.01     0.00   0.00   0.00     0.01  -0.07   0.07
    41   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    42   8     0.03   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.16   0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.02  -0.01   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    45   1    -0.11   0.00  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
    46   1    -0.03   0.16  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3113.9459              3115.8757              3120.7098
 Red. masses --      1.0370                 1.0755                 1.0464
 Frc consts  --      5.9245                 6.1521                 6.0041
 IR Inten    --     24.2289                21.0828                25.7372
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.05   0.05     0.00   0.03  -0.02
     3   6     0.00   0.00   0.00     0.02   0.00  -0.02     0.03  -0.02  -0.02
     4   1     0.00   0.00   0.00     0.05   0.13   0.27     0.08   0.25   0.53
     5   1     0.00   0.00   0.00    -0.22  -0.16   0.01    -0.41  -0.29   0.02
     6   1     0.00   0.00   0.00    -0.01   0.07  -0.07    -0.06   0.30  -0.29
     7   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.01
     8   1     0.00   0.00   0.00     0.16  -0.11  -0.05     0.07  -0.05  -0.02
     9   1     0.00   0.00   0.00     0.00   0.01  -0.01    -0.02   0.11  -0.11
    10   1     0.00   0.00   0.00    -0.11  -0.07   0.00    -0.04  -0.03   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.02   0.34   0.43     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.37   0.19  -0.42     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.17   0.07  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.04  -0.19   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.43  -0.01  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.14   0.00  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.05   0.63  -0.60     0.03  -0.31   0.29
    41   1     0.00   0.00   0.00     0.00   0.01   0.02     0.00  -0.02  -0.04
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3146.7755              3152.4769              3162.1093
 Red. masses --      1.0842                 1.0870                 1.0841
 Frc consts  --      6.3254                 6.3646                 6.3867
 IR Inten    --      2.5472                 1.2156                 2.5240
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05  -0.07
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.02
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.03   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.01
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01  -0.01
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    15   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.31   0.14  -0.33     0.48  -0.21   0.50     0.00   0.00   0.00
    18   1     0.00   0.05   0.06     0.01  -0.09  -0.11     0.00   0.00   0.00
    19   1     0.05  -0.03   0.06    -0.12   0.06  -0.14     0.00   0.00   0.00
    20   6    -0.01   0.00  -0.01     0.02   0.00   0.02     0.00   0.00   0.00
    21   6     0.03  -0.01   0.03    -0.04   0.02  -0.04     0.00   0.00   0.00
    22   1     0.05  -0.02   0.07    -0.14   0.06  -0.18     0.00   0.00   0.00
    23   6    -0.01   0.01  -0.01     0.02  -0.02   0.01     0.00   0.00   0.00
    24   1    -0.03  -0.12   0.04     0.06   0.20  -0.06     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.04  -0.05     0.00  -0.03  -0.03     0.00   0.00   0.00
    27   1     0.07   0.00  -0.03    -0.09   0.00   0.04     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.08   0.00  -0.03    -0.15  -0.01   0.06     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03   0.03
    41   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.55   0.83
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.05   0.55   0.65     0.03   0.34   0.40     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.01  -0.01  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3170.9376              3172.9543              3180.3393
 Red. masses --      1.1006                 1.1019                 1.1024
 Frc consts  --      6.5200                 6.5360                 6.5697
 IR Inten    --     27.5581                50.5868                39.4375
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.05  -0.05
     4   1     0.00   0.00   0.00     0.00  -0.01  -0.02     0.08   0.27   0.59
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.60   0.42  -0.04
     6   1     0.00   0.00   0.00     0.00   0.02  -0.02     0.00  -0.05   0.03
     7   6     0.00   0.00   0.00    -0.07   0.06  -0.02     0.01   0.01   0.00
     8   1     0.00   0.00   0.00     0.56  -0.43  -0.18     0.00   0.01   0.00
     9   1     0.00   0.00   0.00     0.05  -0.42   0.44     0.01  -0.05   0.05
    10   1     0.00   0.00   0.00     0.22   0.17  -0.01    -0.08  -0.05   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.16   0.07  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.01   0.14   0.17     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.21  -0.11   0.24     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.03   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.36   0.15  -0.44     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.04  -0.06   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.14   0.52  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.15   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.24  -0.01   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.01  -0.08   0.08     0.00  -0.01   0.01
    41   1     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.03   0.04
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3180.9516              3185.4873              3187.8699
 Red. masses --      1.1004                 1.1026                 1.1018
 Frc consts  --      6.5602                 6.5920                 6.5969
 IR Inten    --     70.8743                12.5671                42.2231
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.04   0.08
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.04  -0.01
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.06   0.06
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.06   0.03
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.08  -0.02
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.34  -0.36
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.69   0.47  -0.01
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.25  -0.12   0.27     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.02   0.36   0.44     0.00  -0.28  -0.34     0.00   0.00   0.00
    19   1     0.38  -0.21   0.43     0.04  -0.02   0.06     0.00   0.00   0.00
    20   6    -0.04  -0.01  -0.07    -0.05   0.02   0.04     0.00   0.00   0.00
    21   6    -0.02   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.11  -0.04   0.14    -0.02   0.02  -0.04     0.00   0.00   0.00
    23   6     0.00   0.03  -0.02     0.05   0.02  -0.02     0.00   0.00   0.00
    24   1    -0.07  -0.28   0.08    -0.07  -0.33   0.10     0.00   0.01   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.09   0.00  -0.05     0.57   0.00  -0.22     0.01   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.09   0.01   0.03    -0.50   0.01   0.19     0.01   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.06  -0.06
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.03   0.04     0.00  -0.01  -0.01     0.00   0.00   0.00
    45   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3188.1759              3209.1646              3493.4917
 Red. masses --      1.1009                 1.1007                 1.0660
 Frc consts  --      6.5927                 6.6787                 7.6650
 IR Inten    --     72.6739                32.1263               380.5175
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.06   0.07     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.04  -0.12  -0.23     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.27   0.18   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.13   0.65  -0.60     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.00  -0.01   0.01    -0.01   0.03  -0.04     0.00   0.00   0.00
    10   1    -0.01  -0.01   0.00     0.04   0.03   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.12  -0.05   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00  -0.14  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.13  -0.07   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.05   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.08  -0.04   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.06  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.06   0.29  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.53   0.00  -0.21     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.06  -0.02
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.60  -0.01  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.03
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.01   0.08  -0.07     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.97   0.02
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.08   0.21
                    124                    125                    126
                      A                      A                      A
 Frequencies --   3599.5381              3643.4731              3671.5640
 Red. masses --      1.0535                 1.0808                 1.0921
 Frc consts  --      8.0419                 8.4534                 8.6739
 IR Inten    --     39.0980                73.5374                69.2735
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.06   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.08
    14   1    -0.02   0.17  -0.53     0.00   0.00   0.00     0.01  -0.28   0.79
    15   1     0.10   0.65   0.51     0.00   0.00   0.00     0.07   0.44   0.32
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01   0.04   0.06     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00  -0.21   0.02     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.12  -0.32  -0.91     0.00   0.00   0.00
                    127                    128                    129
                      A                      A                      A
 Frequencies --   3848.6731              3890.2971              3892.7179
 Red. masses --      1.0553                 1.0652                 1.0654
 Frc consts  --      9.2094                 9.4985                 9.5115
 IR Inten    --    339.7812               235.6754               220.5432
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.05   0.03
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.29   0.85  -0.43
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.02   0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.18   0.19   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.47  -0.29   0.78     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.02   0.04  -0.04     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.28  -0.64   0.71     0.00  -0.01   0.01
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    130                    131                    132
                      A                      A                      A
 Frequencies --   3943.7208              4021.3349              4033.5899
 Red. masses --      1.0447                 1.0737                 1.0844
 Frc consts  --      9.5730                10.2302                10.3947
 IR Inten    --    104.9002               191.2689               223.5107
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.05  -0.05   0.00     0.00   0.00   0.00
    34   8     0.01  -0.02  -0.05     0.00   0.00   0.00    -0.04   0.05  -0.03
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.25  -0.26   0.62     0.00   0.00   0.00     0.22  -0.23   0.61
    37   1     0.00   0.00   0.00     0.63   0.68   0.26     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.11   0.06  -0.22     0.00   0.00   0.00
    39   1    -0.46   0.50   0.10     0.00   0.00   0.00     0.48  -0.52  -0.13
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  8 and mass  15.99491
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  1 and mass   1.00783
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  8 and mass  15.99491
 Atom    43 has atomic number  1 and mass   1.00783
 Atom    44 has atomic number  1 and mass   1.00783
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  1 and mass   1.00783
 Molecular mass:   368.07754 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3730.99804********************
           X            0.99981   0.01609  -0.01132
           Y           -0.01593   0.99977   0.01429
           Z            0.01155  -0.01411   0.99983
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02321     0.00737     0.00689
 Rotational constants (GHZ):           0.48372     0.15350     0.14365
 Zero-point vibrational energy    1045975.6 (Joules/Mol)
                                  249.99417 (Kcal/Mol)
 Warning -- explicit consideration of  47 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     33.83    36.65    49.50    51.78    63.88
          (Kelvin)             74.40   108.98   110.65   121.77   141.24
                              155.97   162.86   168.94   181.17   206.21
                              221.93   232.54   264.65   272.26   287.48
                              300.75   304.97   311.73   344.07   345.68
                              359.74   368.09   371.04   381.33   385.99
                              404.65   406.49   431.35   470.30   509.90
                              516.46   590.92   604.52   661.24   674.23
                              705.36   745.98   767.64   779.05   799.99
                              823.85   863.97   923.18   923.86   952.58
                             1014.00  1085.90  1096.47  1132.12  1231.99
                             1243.91  1331.17  1337.80  1398.07  1399.20
                             1445.90  1449.03  1458.84  1477.36  1554.09
                             1595.80  1646.22  1662.28  1677.74  1730.59
                             1777.30  1784.53  1787.17  1807.95  1811.72
                             1831.55  1846.61  1876.78  1935.97  1939.97
                             2033.24  2034.44  2040.24  2046.36  2064.22
                             2077.88  2103.01  2104.95  2130.85  2133.94
                             2165.88  2187.95  2199.79  2204.09  2221.91
                             2225.32  2233.07  2233.22  2241.57  2242.50
                             2381.82  2400.67  2447.94  2479.81  2613.51
                             2614.59  4472.02  4476.31  4480.27  4483.04
                             4490.00  4527.50  4535.71  4549.56  4562.27
                             4565.17  4575.79  4576.67  4583.20  4586.63
                             4587.07  4617.27  5026.35  5178.93  5242.14
                             5282.56  5537.38  5597.26  5600.75  5674.13
                             5785.80  5803.43
 
 Zero-point correction=                           0.398391 (Hartree/Particle)
 Thermal correction to Energy=                    0.427375
 Thermal correction to Enthalpy=                  0.428319
 Thermal correction to Gibbs Free Energy=         0.336698
 Sum of electronic and zero-point Energies=          -3057.571355
 Sum of electronic and thermal Energies=             -3057.542371
 Sum of electronic and thermal Enthalpies=           -3057.541427
 Sum of electronic and thermal Free Energies=        -3057.633048
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  268.182            100.766            192.834
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.602
 Rotational               0.889              2.981             34.665
 Vibrational            266.404             94.804            113.188
 Vibration     1          0.593              1.985              6.313
 Vibration     2          0.593              1.985              6.154
 Vibration     3          0.594              1.983              5.558
 Vibration     4          0.594              1.982              5.468
 Vibration     5          0.595              1.980              5.053
 Vibration     6          0.596              1.977              4.751
 Vibration     7          0.599              1.965              3.998
 Vibration     8          0.599              1.965              3.968
 Vibration     9          0.601              1.960              3.780
 Vibration    10          0.604              1.950              3.490
 Vibration    11          0.606              1.943              3.297
 Vibration    12          0.607              1.939              3.213
 Vibration    13          0.608              1.935              3.142
 Vibration    14          0.611              1.927              3.007
 Vibration    15          0.616              1.910              2.759
 Vibration    16          0.620              1.898              2.619
 Vibration    17          0.622              1.889              2.531
 Vibration    18          0.631              1.862              2.288
 Vibration    19          0.633              1.855              2.235
 Vibration    20          0.638              1.840              2.135
 Vibration    21          0.642              1.827              2.052
 Vibration    22          0.643              1.823              2.027
 Vibration    23          0.645              1.816              1.987
 Vibration    24          0.657              1.781              1.809
 Vibration    25          0.657              1.779              1.801
 Vibration    26          0.663              1.763              1.730
 Vibration    27          0.666              1.753              1.690
 Vibration    28          0.667              1.749              1.676
 Vibration    29          0.671              1.737              1.628
 Vibration    30          0.673              1.731              1.607
 Vibration    31          0.681              1.708              1.526
 Vibration    32          0.682              1.706              1.518
 Vibration    33          0.692              1.674              1.418
 Vibration    34          0.711              1.622              1.275
 Vibration    35          0.730              1.566              1.147
 Vibration    36          0.734              1.557              1.127
 Vibration    37          0.775              1.447              0.924
 Vibration    38          0.783              1.426              0.891
 Vibration    39          0.818              1.340              0.767
 Vibration    40          0.826              1.320              0.741
 Vibration    41          0.846              1.272              0.683
 Vibration    42          0.873              1.209              0.613
 Vibration    43          0.889              1.176              0.579
 Vibration    44          0.897              1.158              0.562
 Vibration    45          0.911              1.127              0.532
 Vibration    46          0.929              1.091              0.499
 Vibration    47          0.959              1.031              0.449
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.134936-154       -154.869872       -356.601059
 Total V=0       0.238181D+29         28.376907         65.340242
 Vib (Bot)       0.289241-170       -170.538741       -392.679962
 Vib (Bot)    1  0.880761D+01          0.944858          2.175616
 Vib (Bot)    2  0.813071D+01          0.910128          2.095648
 Vib (Bot)    3  0.601678D+01          0.779364          1.794552
 Vib (Bot)    4  0.575030D+01          0.759690          1.749252
 Vib (Bot)    5  0.465860D+01          0.668255          1.538714
 Vib (Bot)    6  0.399690D+01          0.601723          1.385518
 Vib (Bot)    7  0.272065D+01          0.434673          1.000872
 Vib (Bot)    8  0.267921D+01          0.428007          0.985523
 Vib (Bot)    9  0.243155D+01          0.385883          0.888529
 Vib (Bot)   10  0.209138D+01          0.320432          0.737823
 Vib (Bot)   11  0.188996D+01          0.276453          0.636557
 Vib (Bot)   12  0.180816D+01          0.257237          0.592310
 Vib (Bot)   13  0.174140D+01          0.240898          0.554689
 Vib (Bot)   14  0.162065D+01          0.209689          0.482826
 Vib (Bot)   15  0.141742D+01          0.151498          0.348837
 Vib (Bot)   16  0.131294D+01          0.118245          0.272269
 Vib (Bot)   17  0.125022D+01          0.096986          0.223318
 Vib (Bot)   18  0.109044D+01          0.037603          0.086585
 Vib (Bot)   19  0.105793D+01          0.024458          0.056318
 Vib (Bot)   20  0.998001D+00         -0.000869         -0.002001
 Vib (Bot)   21  0.950525D+00         -0.022037         -0.050741
 Vib (Bot)   22  0.936294D+00         -0.028588         -0.065825
 Vib (Bot)   23  0.914238D+00         -0.038941         -0.089664
 Vib (Bot)   24  0.820251D+00         -0.086053         -0.198144
 Vib (Bot)   25  0.816016D+00         -0.088301         -0.203322
 Vib (Bot)   26  0.780585D+00         -0.107580         -0.247711
 Vib (Bot)   27  0.760744D+00         -0.118761         -0.273458
 Vib (Bot)   28  0.753957D+00         -0.122653         -0.282420
 Vib (Bot)   29  0.731009D+00         -0.136077         -0.313330
 Vib (Bot)   30  0.721019D+00         -0.142053         -0.327090
 Vib (Bot)   31  0.683159D+00         -0.165478         -0.381028
 Vib (Bot)   32  0.679609D+00         -0.167741         -0.386237
 Vib (Bot)   33  0.634407D+00         -0.197632         -0.455064
 Vib (Bot)   34  0.572712D+00         -0.242063         -0.557372
 Vib (Bot)   35  0.519104D+00         -0.284746         -0.655652
 Vib (Bot)   36  0.510968D+00         -0.291606         -0.671448
 Vib (Bot)   37  0.430541D+00         -0.365986         -0.842713
 Vib (Bot)   38  0.417859D+00         -0.378970         -0.872612
 Vib (Bot)   39  0.370221D+00         -0.431539         -0.993656
 Vib (Bot)   40  0.360364D+00         -0.443259         -1.020642
 Vib (Bot)   41  0.338135D+00         -0.470909         -1.084309
 Vib (Bot)   42  0.311751D+00         -0.506193         -1.165551
 Vib (Bot)   43  0.298762D+00         -0.524675         -1.208109
 Vib (Bot)   44  0.292195D+00         -0.534327         -1.230334
 Vib (Bot)   45  0.280609D+00         -0.551899         -1.270794
 Vib (Bot)   46  0.268091D+00         -0.571718         -1.316428
 Vib (Bot)   47  0.248538D+00         -0.604606         -1.392158
 Vib (V=0)       0.510550D+13         12.708038         29.261340
 Vib (V=0)    1  0.932179D+01          0.969499          2.232355
 Vib (V=0)    2  0.864607D+01          0.936819          2.157105
 Vib (V=0)    3  0.653752D+01          0.815413          1.877558
 Vib (V=0)    4  0.627200D+01          0.797406          1.836095
 Vib (V=0)    5  0.518535D+01          0.714778          1.645838
 Vib (V=0)    6  0.452805D+01          0.655911          1.510291
 Vib (V=0)    7  0.326622D+01          0.514045          1.183632
 Vib (V=0)    8  0.322547D+01          0.508593          1.171079
 Vib (V=0)    9  0.298243D+01          0.474570          1.092737
 Vib (V=0)   10  0.265032D+01          0.423298          0.974679
 Vib (V=0)   11  0.245498D+01          0.390049          0.898120
 Vib (V=0)   12  0.237602D+01          0.375850          0.865426
 Vib (V=0)   13  0.231176D+01          0.363943          0.838009
 Vib (V=0)   14  0.219602D+01          0.341637          0.786649
 Vib (V=0)   15  0.200302D+01          0.301686          0.694657
 Vib (V=0)   16  0.190492D+01          0.279878          0.644442
 Vib (V=0)   17  0.184649D+01          0.266348          0.613288
 Vib (V=0)   18  0.169961D+01          0.230350          0.530400
 Vib (V=0)   19  0.167014D+01          0.222752          0.512906
 Vib (V=0)   20  0.161625D+01          0.208508          0.480106
 Vib (V=0)   21  0.157401D+01          0.197007          0.453626
 Vib (V=0)   22  0.156144D+01          0.193524          0.445606
 Vib (V=0)   23  0.154203D+01          0.188093          0.433101
 Vib (V=0)   24  0.146063D+01          0.164541          0.378869
 Vib (V=0)   25  0.145702D+01          0.163465          0.376391
 Vib (V=0)   26  0.142699D+01          0.154421          0.355568
 Vib (V=0)   27  0.141035D+01          0.149326          0.343836
 Vib (V=0)   28  0.140468D+01          0.147578          0.339812
 Vib (V=0)   29  0.138565D+01          0.141653          0.326168
 Vib (V=0)   30  0.137742D+01          0.139067          0.320213
 Vib (V=0)   31  0.134658D+01          0.129234          0.297572
 Vib (V=0)   32  0.134372D+01          0.128310          0.295444
 Vib (V=0)   33  0.130776D+01          0.116527          0.268314
 Vib (V=0)   34  0.126026D+01          0.100461          0.231320
 Vib (V=0)   35  0.122074D+01          0.086624          0.199459
 Vib (V=0)   36  0.121490D+01          0.084542          0.194666
 Vib (V=0)   37  0.115982D+01          0.064391          0.148267
 Vib (V=0)   38  0.115162D+01          0.061308          0.141168
 Vib (V=0)   39  0.112214D+01          0.050049          0.115241
 Vib (V=0)   40  0.111633D+01          0.047792          0.110046
 Vib (V=0)   41  0.110360D+01          0.042813          0.098579
 Vib (V=0)   42  0.108923D+01          0.037118          0.085468
 Vib (V=0)   43  0.108246D+01          0.034411          0.079235
 Vib (V=0)   44  0.107912D+01          0.033069          0.076144
 Vib (V=0)   45  0.107336D+01          0.030745          0.070794
 Vib (V=0)   46  0.106734D+01          0.028302          0.065168
 Vib (V=0)   47  0.105836D+01          0.024635          0.056725
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.277565D+09          8.443364         19.441565
 Rotational      0.840377D+07          6.924474         15.944191
 
                                                      Val_RR_Trans_Neu_CuCl_H2O
                                                             IR Spectrum
 
  443333333333333333333333331111111111111111111111111111111111111111111111                                                           
  0098886664211111111111111188776655555555554444444444333222222221111000009998877776666555554444433332222222222222111111111          
  32499474090888887765421110112065555544322088664321114408755443065408210073265865064407543196621552088665554311008865421109877543322
  41430923039885103122716418764195982274291531324528438643397205365490747520556725522203614809001947031858600972909424367388576246454
 
  XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
  XXXXXX   X                XX XXX                        X  XX XX               XXXX      XX      X X          X                    
  XX XXX   X                XX  X                         X   X  X                          X        X                               
  X  XXX   X                 X                            X      X                                   X                               
       X   X                 X                            X                                          X                               
           X                 X                                                                       X                               
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000072    0.000001909    0.000000806
      2        6           0.000000191    0.000002301    0.000002168
      3        6          -0.000000187    0.000003229    0.000001217
      4        1          -0.000000608    0.000004705    0.000000585
      5        1          -0.000000035    0.000003589    0.000002337
      6        1          -0.000000355    0.000002278    0.000000049
      7        6           0.000000514    0.000000258    0.000003093
      8        1           0.000000894   -0.000000335    0.000003813
      9        1           0.000000587   -0.000000849    0.000001994
     10        1           0.000000914    0.000000531    0.000004256
     11        6           0.000000063    0.000000077   -0.000000947
     12        8          -0.000000134   -0.000000770   -0.000001500
     13        7           0.000000305    0.000001958    0.000001832
     14        1          -0.000000025    0.000003163    0.000002430
     15        1           0.000000443    0.000000972    0.000003201
     16       29          -0.000000045    0.000000463    0.000000052
     17        1          -0.000000055   -0.000000841   -0.000000827
     18        1          -0.000000838   -0.000001028   -0.000004274
     19        1          -0.000000404   -0.000003272   -0.000003750
     20        6          -0.000000380   -0.000002391   -0.000003339
     21        6          -0.000000006   -0.000001698   -0.000001123
     22        1           0.000000544   -0.000004436   -0.000000148
     23        6           0.000000360   -0.000003406    0.000000289
     24        1           0.000000868   -0.000002950    0.000001804
     25        8           0.000000195    0.000001414    0.000002034
     26        6          -0.000000168   -0.000000119   -0.000000783
     27        1          -0.000000318   -0.000003312   -0.000003647
     28        7          -0.000001181   -0.000001010   -0.000000221
     29        6           0.000000637    0.000000461    0.000001270
     30        8           0.000000163    0.000000903    0.000002471
     31        1           0.000000424    0.000002001    0.000003248
     32        1           0.000000690   -0.000004433   -0.000000030
     33        8          -0.000000818    0.000001161   -0.000007766
     34        8           0.000001025   -0.000002009    0.000002526
     35       17          -0.000000704    0.000003062   -0.000001552
     36        1           0.000000972   -0.000003129    0.000001808
     37        1          -0.000001210   -0.000000956   -0.000005234
     38        1          -0.000002621    0.000000997   -0.000003731
     39        1           0.000001106   -0.000002521    0.000002797
     40        1           0.000000236    0.000003189    0.000003372
     41        1          -0.000000554    0.000003382   -0.000000026
     42        8          -0.000000435    0.000000329   -0.000001659
     43        1          -0.000000517   -0.000000762   -0.000002701
     44        1          -0.000000491    0.000001194   -0.000001850
     45        1           0.000000633   -0.000000375   -0.000003619
     46        1           0.000000396   -0.000002923   -0.000000730
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007766 RMS     0.000002068
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue Jun 15 16:16:15 2021, MaxMem=  4294967296 cpu:        16.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0254\Freq\UBHandHLYP\6-311++G(d,p)\C10H26Cl1Cu1N2O6(1
 +,2)\ACF6\15-Jun-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RR_Trans_
 Neu_CuCl_H2O\\1,2\C,-2.9511033537,0.1004661635,-0.4253045855\C,-4.2961
 453648,0.8395897767,-0.262761802\C,-5.496357546,-0.0082798137,-0.66989
 64947\H,-5.362643561,-0.4280090298,-1.6627722819\H,-6.3860045671,0.613
 3397569,-0.6886207555\H,-5.6695236675,-0.8221125943,0.0236734194\C,-4.
 4777938775,1.4392295421,1.1281474951\H,-3.6443815679,2.0704507128,1.42
 4807782\H,-4.598027507,0.6638325667,1.8795354735\H,-5.3691062155,2.057
 2488721,1.1482466523\C,-2.6171838262,-0.9054739456,0.6565329002\O,-1.5
 323930451,-0.9774411433,1.1798819765\N,-1.8125314985,1.0279666795,-0.5
 430828341\H,-1.7994672506,1.409996837,-1.4759955417\H,-1.9303788717,1.
 8084398386,0.0870148961\Cu,-0.0222505548,0.2190612152,-0.0791988856\H,
 4.9732484494,0.2806644708,-0.3414440255\H,4.6018331525,-2.1551546152,-
 0.090851274\H,3.9771544523,-1.9031900812,1.5346792266\C,4.6368422543,-
 1.497469744,0.7726453245\C,4.2611978735,-0.0682173832,0.3995442277\H,3
 .6825548768,0.548323721,2.4116081577\C,4.340663668,0.8630427883,1.6052
 306823\H,4.0940460474,1.8891099843,1.3475973934\O,3.5382790394,1.91726
 02741,-1.4761481246\C,2.8901222358,-0.0282540112,-0.2972469494\H,5.645
 9164867,-1.5207394782,1.1708910697\N,1.7652539986,-0.4975310219,0.5251
 265499\C,2.542442431,1.3333825728,-0.8583206866\O,1.4411065664,1.82128
 62975,-0.7833431203\H,3.2480586118,2.7523707233,-1.8504306106\H,5.3497
 670324,0.8598342686,2.0034691629\O,1.3031147718,-3.3229115994,-0.08285
 61364\O,-0.1181470525,1.4935176589,1.7056566892\Cl,-0.0509203054,-1.14
 2439526,-2.03072007\H,-0.4302621394,1.1388445419,2.5350555614\H,1.9209
 540669,-3.9813417324,-0.3864619115\H,0.8473513168,-3.0006738021,-0.863
 5134587\H,0.5192210117,2.1746312525,1.9070836183\H,-4.2311207381,1.659
 2194372,-0.9754944919\H,-2.9804716285,-0.4785159262,-1.3437681891\O,-3
 .5976161955,-1.723342843,0.9447608185\H,-3.3093146395,-2.3575400225,1.
 6057471145\H,2.9339932911,-0.6762138045,-1.1692825083\H,1.7402436704,-
 1.5130666037,0.5079350378\H,1.8917736691,-0.217098231,1.4859555084\\Ve
 rsion=ES64L-G09RevD.01\State=2-A\HF=-3057.9697458\S2=0.75269\S2-1=0.\S
 2A=0.750005\RMSD=2.042e-09\RMSF=2.068e-06\ZeroPoint=0.3983911\Thermal=
 0.427375\Dipole=0.3506793,2.3533378,2.5755984\DipoleDeriv=0.3840911,0.
 173464,-0.1806142,0.3914632,0.2823475,-0.0578107,-0.151918,0.0515016,0
 .0048689,0.2449754,-0.1109323,0.0494139,-0.1086704,0.1520367,0.0543927
 ,-0.002026,0.0384979,0.1718727,-0.0111293,-0.0336002,0.0114228,0.03154
 65,0.0591794,-0.0296048,-0.0030351,-0.032501,0.0942223,0.0475357,-0.00
 01828,0.0569789,-0.0270725,0.030355,-0.1070406,0.0054778,-0.1209256,-0
 .1506848,-0.1485166,0.089738,-0.0182531,0.126873,-0.01474,-0.0019571,-
 0.0160478,-0.0171502,0.0955795,0.0807553,-0.0357289,-0.0060712,-0.0804
 835,-0.0301567,0.0737104,0.0355521,0.1162744,-0.016399,-0.0076547,0.03
 39333,-0.0132853,0.0578191,0.0756908,-0.0740132,-0.0000231,-0.0581852,
 0.0061232,-0.1025492,-0.1520874,-0.0655864,-0.135773,-0.0004143,-0.061
 2665,-0.0407721,-0.0414169,0.0210578,0.0939159,-0.012061,0.0184052,-0.
 0269481,-0.0609546,0.1413558,0.013893,0.0709542,-0.0547593,-0.0993896,
 0.1404461,0.0281887,0.1245364,0.0117079,-0.0258692,0.00368,-0.0044974,
 0.0610608,2.4221938,0.5117133,0.1702584,0.4902041,1.2744303,-0.4859182
 ,0.4843049,-0.5063123,0.9566619,-1.8849955,-0.1872476,-0.1123745,-0.03
 82611,-0.7419067,0.2270404,-0.4680038,0.1721391,-0.8709135,-1.1509757,
 0.0549121,0.0287926,0.0126002,-0.568489,0.0598201,-0.0335656,0.0602126
 ,-0.3662263,0.2850791,-0.0187425,-0.0834395,-0.0541791,0.239787,0.0174
 684,-0.0283052,-0.0109878,0.2300199,0.3010608,0.0523403,0.0851831,-0.0
 255624,0.2066215,-0.0102156,0.0397835,-0.0033525,0.2479147,2.4072957,0
 .016934,-0.0085582,0.0803636,1.5320208,0.3278491,-0.0628847,0.3258396,
 1.754324,-0.064525,-0.040667,0.0654444,-0.0417251,0.0237857,0.0270108,
 0.0555379,0.0245602,-0.0667029,0.0949674,-0.0081195,-0.025481,0.011545
 3,-0.0609225,-0.0934276,-0.0075348,-0.1423632,-0.0991377,-0.0202686,-0
 .0733302,0.1479864,-0.0136019,0.0150947,0.0354545,0.1172971,0.0845367,
 -0.0410333,0.0531662,0.0546234,-0.0763275,0.0014287,0.018383,-0.001695
 5,-0.0636263,0.0012146,0.0856064,0.2147209,-0.1100953,0.1252938,-0.045
 8264,0.1497216,0.0467931,0.1169098,0.0564463,0.1691657,-0.0314969,-0.0
 560065,0.1550632,-0.0817376,0.0263302,0.0698057,0.1122304,0.0168779,-0
 .0562461,0.0053073,0.0369052,-0.0712886,0.0310889,0.0304261,-0.0751195
 ,-0.0726107,-0.0611325,0.0337608,0.0804253,0.0786493,-0.0139208,0.0672
 413,-0.1746413,0.0239052,-0.0156568,0.059947,0.0363222,-1.1990058,-0.3
 644599,0.3468346,-0.5892392,-0.8869806,0.4072084,0.5640279,0.3765963,-
 0.8033909,0.4020366,0.2415381,-0.0956739,0.3039352,0.0066109,-0.030338
 7,-0.3433067,-0.1479529,0.2610627,-0.1540544,0.0390302,-0.1058465,-0.0
 01473,0.0439441,0.0110709,-0.1013061,0.0232585,0.0558374,-1.129384,-0.
 0328553,-0.0822722,0.0070402,-0.6708062,0.0817144,-0.0251824,0.1037088
 ,-0.4873137,2.4417577,0.1111516,-0.4936607,-0.2061702,1.3818045,-0.525
 2105,-0.5509847,-0.508907,0.8775712,-1.9032568,0.0115876,0.1783057,0.3
 84614,-1.0216582,0.1199012,0.156857,0.1669704,-0.6188417,0.3355199,0.0
 80876,-0.0169787,0.0867281,0.4596159,-0.0358539,-0.0203743,-0.0395855,
 0.4552714,-0.141144,-0.0115836,-0.1129157,0.0127208,0.088998,-0.015198
 3,-0.0826603,-0.0204814,0.031053,-0.801563,-0.0267247,-0.0950911,-0.03
 49659,-1.0716289,0.1158184,-0.1171469,0.1302125,-0.6425856,-0.8184537,
 0.0472092,0.0276487,0.0308582,-0.8005996,-0.1328896,0.0458343,-0.12913
 37,-0.7950309,-0.8038259,0.0280221,-0.0156519,0.025163,-0.9974003,-0.2
 049937,-0.0065396,-0.2128252,-1.1072052,0.4274162,-0.0219105,-0.034238
 ,0.0116933,0.3838524,-0.0258559,0.0029521,-0.0097195,0.3578332,0.37129
 4,0.0338128,0.0154431,0.0473663,0.3686636,-0.0286039,0.037086,-0.06344
 63,0.3024687,0.4400337,-0.0942422,0.0911532,-0.1015899,0.6081325,-0.15
 89749,0.0862708,-0.1724641,0.3556578,0.4136007,-0.0205967,-0.0096435,-
 0.0314672,0.4291826,0.0066814,-0.0506417,-0.0239694,0.3313264,-0.00694
 53,-0.0259349,0.0254508,-0.0125191,-0.0875227,0.1055047,0.0394558,0.09
 59279,-0.0806345,0.1033652,-0.0240437,0.0217693,-0.0080227,-0.0098356,
 -0.0040416,0.0020572,-0.0413755,0.0182569,-1.1912487,-0.4346986,0.1558
 84,-0.7302307,-1.0842546,0.2671296,0.3045242,0.3108344,-0.5763892,0.33
 3441,0.039001,-0.0736867,0.041816,0.4847972,-0.0331398,-0.0769483,-0.0
 273546,0.4254884,0.0891367,-0.0396729,0.0095375,-0.0035369,0.0315628,-
 0.0439776,0.0083084,0.0115004,-0.0184846,0.2984311,0.1165865,0.0678824
 ,0.063935,0.6330801,0.036253,0.0862532,0.1034182,0.2371306,0.2988601,-
 0.0569499,-0.0714814,-0.0435245,0.234749,0.0071288,0.0228073,-0.00539,
 0.1744608\Polar=261.1859571,-2.4200561,227.9613223,4.7807489,-1.280385
 7,220.4017655\PG=C01 [X(C10H26Cl1Cu1N2O6)]\NImag=0\\0.49421403,0.01663
 360,0.55201085,0.01126653,0.04372579,0.58802740,-0.13615577,0.02801612
 ,0.01521520,0.49583565,0.04461256,-0.10848328,-0.00677958,0.02626168,0
 .56583681,0.00706137,-0.00133119,-0.08444639,-0.00841320,-0.05592581,0
 .56010535,-0.02789141,-0.01482424,-0.00566069,-0.15508737,-0.05371120,
 -0.02187407,0.53543493,0.01057264,0.01150999,0.00462134,-0.05244511,-0
 .12523793,-0.01568406,-0.04533980,0.58204542,-0.00103109,0.00222305,-0
 .00072132,-0.02286372,-0.01590787,-0.09155548,-0.02723731,-0.01660663,
 0.60187606,0.00127622,-0.00034464,-0.00128491,0.00333501,-0.00986133,-
 0.02728928,-0.05634390,0.01436343,0.03554880,0.05949118,0.00091055,0.0
 0062960,0.00020576,0.00426997,-0.00805082,-0.01757161,0.01295829,-0.09
 062984,-0.09384590,-0.01261591,0.09447310,0.00083155,0.00008733,0.0001
 4093,0.00202038,-0.00196385,-0.00778567,0.03295933,-0.09525815,-0.2809
 4063,-0.03587650,0.10645473,0.30279390,-0.00174335,-0.00394600,-0.0017
 9956,-0.02363935,0.01656118,0.00000326,-0.23247273,0.13006762,-0.00406
 461,-0.00281124,0.00162110,0.00049807,0.25420138,-0.00293588,-0.001573
 42,-0.00167978,-0.01815887,0.01121905,-0.00084915,0.13328257,-0.144909
 28,0.00282544,0.00912690,-0.00757311,0.00082348,-0.14127802,0.15497001
 ,-0.00031027,-0.00123873,-0.00021372,-0.00727259,0.00574974,-0.0016646
 3,-0.00327900,0.00234259,-0.05087182,0.02603119,-0.01805011,0.00217348
 ,0.00486206,-0.00158774,0.04916654,0.00114730,-0.00030568,0.00048016,-
 0.00413761,-0.02236257,0.01960581,-0.05655654,-0.02970850,0.02572351,-
 0.00162212,-0.00374457,0.00309947,0.00556852,0.02027305,-0.01918087,0.
 06047540,0.00048488,0.00022827,-0.00030241,-0.00222786,-0.01476058,0.0
 1207472,-0.03296672,-0.20851421,0.13488036,0.00227393,0.01220502,-0.00
 905458,-0.00329059,-0.01370213,0.01185451,0.03654581,0.22583916,0.0002
 5453,0.00041441,0.00028805,-0.00066167,-0.00870657,0.00662026,0.029006
 27,0.13631916,-0.17009988,0.00383693,0.02347519,-0.01849645,-0.0009662
 1,-0.00150136,0.00053394,-0.02754255,-0.14962416,0.18047438,-0.0047898
 8,0.01475058,0.02987283,-0.08818827,0.00398396,0.01346720,0.00379445,-
 0.01145468,-0.02808460,-0.00470551,-0.00402353,-0.00245240,0.00082820,
 -0.00003764,-0.00038175,0.00101729,0.00062586,0.00026766,0.60515362,0.
 00677080,-0.01096049,-0.01825598,0.00255480,-0.10048143,-0.03655025,-0
 .00022107,-0.01026551,-0.02305053,-0.00297554,-0.00178439,-0.00136092,
 0.00107231,0.00076009,0.00065320,0.00119723,0.00067907,-0.00047505,0.0
 0465145,0.58870324,0.00545975,-0.00212112,-0.00223254,0.01124483,-0.03
 879123,-0.18446980,-0.00306687,-0.00704772,-0.01248969,-0.00059556,-0.
 00009749,0.00097365,0.00081708,0.00044050,0.00029305,0.00115044,0.0010
 1264,0.00145132,0.01639199,-0.03594804,0.51672682,-0.00025274,-0.00035
 174,-0.00065664,0.00533108,0.00472931,0.00152567,0.00060102,0.00044808
 ,0.00039792,0.00024715,-0.00009745,0.00015597,0.00032405,0.00004346,0.
 00019775,-0.00006240,0.00004430,0.00009317,-0.21334337,-0.12139285,-0.
 05412739,0.23080633,-0.00121855,-0.00030231,0.00028061,-0.00928983,-0.
 00830847,-0.00152411,0.00145254,-0.00005621,-0.00295576,-0.00089492,-0
 .00018267,-0.00040970,-0.00030035,0.00014401,0.00003966,0.00033971,0.0
 0035518,0.00013378,-0.12164464,-0.14199127,-0.04109829,0.13399245,0.15
 037513,-0.00062306,-0.00005809,0.00143051,-0.02705806,-0.01732413,-0.0
 0575256,0.00274318,-0.00196749,-0.00597284,-0.00151139,-0.00139088,-0.
 00057530,0.00019469,0.00031427,0.00012135,0.00000995,-0.00014899,0.000
 13587,-0.05342598,-0.04097695,-0.07121591,0.05806615,0.04745356,0.0752
 9449,0.00038297,-0.00130891,0.00014234,-0.00165483,-0.00339222,0.00366
 531,0.00016996,0.00062131,-0.00081057,-0.00009800,0.00001585,0.0000621
 0,-0.00000815,0.00004148,-0.00002258,0.00026321,0.00000527,-0.00000636
 ,-0.05507600,-0.02176526,0.02024313,-0.00221505,-0.01895712,0.01927447
 ,0.05359888,-0.00029208,0.00111156,0.00043196,0.00138307,0.01133038,-0
 .01081597,0.00031254,0.00126935,0.00016766,0.00014338,0.00014585,0.000
 16114,-0.00004129,-0.00005793,0.00001383,0.00009679,-0.00004479,0.0003
 0535,-0.02166475,-0.19481201,0.13596774,-0.00090315,-0.01329612,0.0120
 0933,0.02286015,0.20953795,-0.00085945,0.00099642,0.00120436,0.0029803
 8,0.02419637,-0.02352429,0.00067042,0.00123490,0.00156152,0.00013120,-
 0.00025949,0.00039438,-0.00005370,-0.00007684,-0.00000433,-0.00072419,
 -0.00075105,0.00010110,0.02016858,0.13339839,-0.17754185,0.00008632,-0
 .00729593,0.00710051,-0.02355533,-0.14675298,0.19526793,0.00102591,-0.
 00030073,0.00074033,-0.00357113,0.00124617,-0.00015501,0.00044412,-0.0
 0059492,-0.00057103,0.00019913,-0.00008127,0.00019735,0.00043615,0.000
 00165,-0.00006089,0.00000160,0.00000788,0.00003403,-0.23948662,0.13181
 443,0.00241308,-0.02136656,0.01465050,0.00021423,0.00464780,-0.0030043
 3,-0.00080191,0.25692462,-0.00106790,-0.00077008,-0.00256783,0.0105515
 1,-0.00810049,0.00077625,0.00054427,0.00018275,0.00075418,-0.00016888,
 0.00023789,0.00006246,-0.00050161,-0.00006815,-0.00032543,0.00003393,-
 0.00005328,-0.00000115,0.13065185,-0.14022862,-0.00120500,-0.01726647,
 0.01272364,0.00066387,0.02036710,-0.01358153,-0.00093220,-0.14358392,0
 .14836074,-0.00029944,-0.00357291,-0.00594962,0.02787793,-0.01911099,-
 0.00082841,0.00073486,0.00051503,0.00144144,0.00008985,0.00042155,0.00
 009062,-0.00051174,-0.00006076,-0.00016626,-0.00013145,-0.00006693,-0.
 00004207,-0.00039211,0.00051134,-0.04921665,-0.00675990,0.00547661,-0.
 00064136,-0.02017710,0.01207250,0.00046314,-0.00199146,0.00332597,0.05
 410648,-0.08545967,0.02551545,-0.01418048,-0.00539276,0.02182377,-0.02
 531785,0.00068324,-0.00003568,-0.00092192,-0.00008061,-0.00007344,0.00
 037035,0.00021233,-0.00099745,0.00094598,-0.00284806,-0.00084583,-0.00
 020083,0.00177760,0.00033496,-0.00147011,-0.00043757,-0.00050740,0.000
 30703,-0.00126252,0.00090301,0.00252435,0.00015645,-0.00131357,0.00002
 019,0.91583484,0.01333818,-0.14559065,0.04063955,0.01374716,-0.0116376
 8,0.01077066,0.00104374,0.00194285,-0.00025437,0.00007036,-0.00017704,
 0.00012761,-0.00094895,-0.00082412,0.00024544,-0.00145029,-0.00033310,
 0.00014719,-0.00144303,-0.00019663,-0.00082506,0.00030130,-0.00098825,
 -0.00005973,0.00069920,-0.00004179,0.00018844,-0.00088801,0.00066199,0
 .00084386,0.07034835,0.51972307,0.00275732,0.04548812,-0.14482571,-0.0
 1567894,-0.00322826,0.00999248,-0.00053164,-0.00159870,-0.00060391,-0.
 00015982,0.00026308,0.00004173,0.00117140,0.00062582,0.00020322,0.0005
 0615,0.00059282,0.00003595,0.00112579,-0.00182325,0.00318152,-0.000356
 26,-0.00003006,-0.00003932,0.00055085,0.00031886,-0.00089978,0.0004168
 3,-0.00040326,-0.00182926,0.21278553,-0.20104916,0.52242529,-0.0227747
 9,-0.00354135,-0.02235789,0.00501504,-0.00021388,-0.00212744,-0.000451
 43,0.00055128,0.00059740,0.00010219,0.00001248,-0.00015017,-0.00047125
 ,0.00029522,-0.00037695,0.00112873,0.00009558,-0.00004415,-0.00073499,
 -0.00034445,-0.00042426,0.00018836,0.00031666,0.00009357,0.00036699,-0
 .00042549,-0.00031668,-0.00019881,0.00050096,0.00031785,-0.57540700,0.
 05551003,-0.25322014,0.70784474,0.01704299,0.01444221,0.02124440,-0.00
 084280,-0.00084180,0.00175356,-0.00038748,-0.00059401,-0.00002831,-0.0
 0007383,0.00003005,-0.00008930,0.00032342,0.00022525,-0.00016734,0.000
 39498,0.00026710,-0.00010643,0.00016628,0.00012790,0.00027314,-0.00001
 787,0.00014298,-0.00002940,0.00001383,-0.00004756,-0.00033707,0.000199
 53,-0.00004411,-0.00015946,0.04007249,-0.11350791,0.04373241,-0.009163
 49,0.09830847,-0.04082121,0.01410692,-0.00156390,0.00608815,0.00301116
 ,-0.00786806,-0.00011444,0.00077527,0.00044282,0.00005179,-0.00007528,
 -0.00011021,-0.00059733,-0.00019620,-0.00014707,0.00009233,-0.00023836
 ,-0.00001241,-0.00030263,-0.00027166,-0.00084060,0.00020487,0.00017851
 ,0.00005872,0.00004068,-0.00022772,0.00021018,-0.00020182,0.00030605,0
 .00054167,-0.24389878,0.04883999,-0.22932962,0.29334561,-0.06084049,0.
 21836906,-0.15146193,-0.03529824,0.00377871,-0.03763061,-0.02985166,-0
 .00014286,-0.00540366,0.00695344,0.00404451,0.00064211,0.00005244,-0.0
 0029201,-0.00270209,-0.00147216,-0.00068278,-0.00046062,-0.00052489,0.
 00010815,0.00072452,-0.00100837,-0.00086359,-0.00019804,0.00011237,0.0
 0013855,-0.00038533,-0.00014258,0.00021087,-0.00011719,0.00034224,0.00
 008037,-0.00426799,-0.00438823,0.00273123,0.00309792,0.00308600,-0.001
 79763,0.34817677,-0.07347412,-0.13545364,-0.00407943,0.00583781,0.0079
 6959,0.00052875,0.00181093,-0.00028757,-0.00078389,0.00007368,-0.00000
 790,0.00018688,0.00038599,0.00020064,0.00017521,0.00033679,0.00016104,
 0.00005630,0.00016296,-0.00002128,0.00004157,0.00033175,0.00029716,0.0
 0022973,0.00002311,-0.00012007,-0.00023265,0.00030317,0.00032441,-0.00
 006474,-0.02017559,-0.02065664,0.00487809,-0.00485326,-0.00332128,0.00
 286387,0.04290902,0.60777151,0.01220682,0.00198365,-0.10381628,0.00184
 692,0.00418305,0.00010763,-0.00028484,-0.00052851,0.00046641,0.0002979
 4,0.00020815,0.00031851,-0.00007982,0.00016120,0.00036314,-0.00026940,
 -0.00015021,-0.00006437,-0.00032437,-0.00042064,-0.00040566,0.00098618
 ,0.00050799,0.00009756,0.00013403,0.00006739,0.00012834,0.00021084,0.0
 0021764,0.00015862,0.02192575,0.02233811,-0.00653188,0.00617033,0.0060
 7907,-0.00311379,-0.04125325,0.03240467,0.74768930,-0.00494775,-0.0150
 0781,0.03034163,0.00063966,-0.00141962,0.00120815,-0.00000250,0.000203
 94,-0.00052299,-0.00005634,-0.00003486,-0.00000712,0.00006209,-0.00003
 197,-0.00005175,0.00018843,0.00014689,0.00004089,0.00008344,0.00027415
 ,0.00004776,-0.00009856,-0.00008093,-0.00001796,-0.00003630,-0.0000279
 3,-0.00017307,0.00002067,-0.00002038,-0.00002442,-0.00599253,-0.001279
 67,-0.00175701,0.00154543,0.00210684,-0.00068963,-0.03853491,-0.001208
 08,-0.02109401,0.04747032,0.00085932,-0.01172573,0.02327485,0.00048796
 ,0.00021749,-0.00046695,0.00004471,-0.00009901,-0.00002026,-0.00003135
 ,-0.00001259,-0.00002573,0.00003934,0.00001260,-0.00002003,0.00003853,
 0.00001813,-0.00002182,0.00012484,-0.00033235,-0.00023996,0.00013640,0
 .00021103,0.00013077,0.00011004,0.00004051,-0.00003647,0.00010884,0.00
 006502,-0.00003485,-0.00408054,-0.00254718,0.00021728,-0.00037354,-0.0
 0023963,0.00018147,-0.01408952,-0.11414246,0.14382954,0.01550634,0.115
 62300,-0.00120431,0.00031765,0.00104720,-0.00018860,-0.00075479,-0.000
 24161,-0.00014994,0.00010284,0.00029719,0.00001781,0.00000006,-0.00002
 268,-0.00013059,-0.00003201,-0.00003423,-0.00005697,-0.00006510,-0.000
 00446,-0.00006491,-0.00014099,-0.00017787,0.00009567,0.00007696,-0.000
 00836,-0.00000302,0.00000047,0.00004839,-0.00000532,0.00007873,0.00006
 042,-0.00121410,-0.00008782,0.00045627,0.00036978,-0.00033606,0.000505
 96,0.00978894,0.13064253,-0.40071268,-0.00383619,-0.13999371,0.4207706
 3,0.00148254,-0.02726305,-0.02292645,0.00092355,-0.00048863,-0.0012184
 6,-0.00003982,0.00009347,-0.00024681,0.00013597,0.00014913,0.00021744,
 0.00010076,0.00006388,0.00009070,0.00020102,0.00013488,0.00000926,-0.0
 0117293,-0.00095463,-0.00017216,-0.00010298,0.00110618,0.00198963,0.00
 046849,0.00025109,-0.00013990,0.00072622,0.00037317,-0.00009664,0.0003
 4330,0.00062941,-0.00061375,0.00002952,-0.00060557,-0.00046155,-0.0510
 4395,0.04679477,0.05596610,-0.00156747,0.00113860,-0.00145421,0.057613
 29,0.00247275,-0.01861025,-0.01350630,0.00160859,0.00142844,-0.0000761
 8,0.00029925,-0.00029779,-0.00021868,-0.00000714,0.00002813,0.00005822
 ,0.00011322,0.00008518,0.00005592,0.00003999,0.00002921,0.00001302,0.0
 0017683,0.00029577,0.00016440,0.00043795,0.00039980,-0.00001947,-0.000
 04082,-0.00000911,-0.00000500,0.00008156,0.00001881,0.00011489,-0.0016
 3934,-0.00167067,-0.00151301,0.00062940,0.00076287,0.00040660,0.024758
 38,-0.29085701,-0.19314404,-0.00116019,0.01482862,0.01189617,-0.027818
 91,0.29967294,-0.00364114,0.00342155,0.00506041,0.00083472,0.00039968,
 0.00084374,0.00020458,-0.00011920,-0.00051830,-0.00011115,-0.00002200,
 -0.00000238,0.00013948,0.00006328,0.00005158,0.00010468,0.00008609,0.0
 0004555,0.00058687,0.00149342,0.00085842,0.00088704,-0.00059819,-0.001
 28882,-0.00008997,-0.00009497,-0.00009907,-0.00051761,-0.00040201,-0.0
 0008307,0.00100935,0.00074389,0.00172877,-0.00034396,-0.00034051,-0.00
 065797,0.03461555,-0.17369312,-0.20881387,0.00636363,-0.03240140,-0.02
 238510,-0.04080866,0.19805038,0.22292184,-0.01442599,-0.00419538,-0.00
 055859,-0.00076259,0.00148354,0.00023930,0.00053039,-0.00087872,-0.000
 61600,-0.00011401,0.00006157,0.00008306,0.00061292,0.00011090,0.000157
 15,-0.00005795,0.00017170,-0.00001391,0.00050191,-0.00022919,0.0003328
 4,-0.00015126,0.00029774,0.00029683,-0.00002953,0.00015842,-0.00005931
 ,0.00038810,-0.00019144,-0.00031965,-0.02207751,-0.00914443,0.00074015
 ,0.00326384,0.00021656,0.00244662,-0.05209399,0.01809873,-0.00871389,0
 .00066119,0.00105340,-0.00176731,-0.00317809,0.00402088,0.00032391,0.1
 7412276,-0.00106403,0.00914130,-0.00194328,-0.00198779,-0.00253418,0.0
 0033671,-0.00054884,0.00064120,0.00028204,0.00004652,-0.00000288,-0.00
 002058,-0.00028306,-0.00015180,-0.00004573,-0.00012762,-0.00007485,0.0
 0002492,0.00005575,0.00012348,-0.00007727,0.00003519,-0.00011577,-0.00
 009514,-0.00011483,-0.00001354,0.00011052,-0.00008801,-0.00002774,0.00
 006441,-0.01659920,-0.00020683,-0.00480691,0.00635451,-0.00638304,0.00
 482384,0.01347260,-0.02897544,0.00254438,0.00365480,-0.00218417,0.0008
 9443,0.01033513,-0.00463122,0.00270462,-0.03331256,0.09066456,-0.00208
 439,-0.00389994,-0.00012328,0.00113290,0.00112304,-0.00047731,0.000215
 03,-0.00026642,-0.00010842,-0.00003951,0.00000340,-0.00000477,0.000114
 24,0.00008851,0.00000662,0.00012576,0.00005162,-0.00001118,0.00005358,
 -0.00005104,0.00014046,0.00001184,-0.00000192,0.00010644,0.00011096,0.
 00001427,-0.00008551,0.00000878,0.00002205,-0.00007823,0.01545109,0.00
 094915,0.00755098,-0.00513301,0.00394541,-0.00863998,-0.00876024,0.004
 48681,-0.02306269,-0.01054037,0.00476673,-0.00131734,0.00750305,-0.002
 69006,0.00321378,0.02213383,0.00339682,0.08992114,0.00003480,0.0000699
 5,-0.00000707,0.00000656,-0.00003165,-0.00000467,-0.00000804,0.0000140
 9,0.00000918,0.00000146,-0.00000073,-0.00000121,-0.00000845,-0.0000021
 7,-0.00000208,0.00000071,-0.00000205,-0.00000005,-0.00000661,0.0000026
 8,-0.00000487,0.00000214,-0.00000349,-0.00000297,0.00000074,-0.0000018
 3,0.00000059,-0.00000477,0.00000261,0.00000391,0.00021070,0.00005578,0
 .00005335,-0.00024672,-0.00002496,0.00000439,-0.00013476,0.00011610,-0
 .00009223,-0.00003465,-0.00000341,0.00001795,-0.00000681,-0.00001885,-
 0.00001135,0.00096509,-0.00086958,0.00078587,0.18915990,0.00000023,0.0
 0000895,-0.00000166,-0.00000004,-0.00000328,0.00000004,-0.00000054,0.0
 0000140,0.00000076,0.00000012,-0.00000006,-0.00000007,-0.00000077,-0.0
 0000025,-0.00000016,0.00000004,-0.00000022,-0.00000005,-0.00000047,0.0
 0000009,-0.00000012,0.00000010,-0.00000024,-0.00000044,0.00000001,-0.0
 0000027,0.00000012,-0.00000034,0.00000020,0.00000033,0.00000929,0.0000
 0442,0.00000010,-0.00000845,-0.00000292,0.00000033,-0.00001171,-0.0000
 0789,-0.00000221,0.00000107,-0.00000168,0.00000178,0.00000179,-0.00000
 186,-0.00000010,0.00013737,0.00004851,0.00000323,0.06188492,0.09115406
 ,0.00001692,0.00002440,-0.00000179,0.00000294,-0.00001120,-0.00000203,
 -0.00000285,0.00000515,0.00000340,0.00000061,-0.00000017,-0.00000041,-
 0.00000312,-0.00000078,-0.00000085,0.00000025,-0.00000080,-0.00000003,
 -0.00000247,0.00000089,-0.00000164,0.00000092,-0.00000109,-0.00000157,
 0.00000019,-0.00000094,0.00000027,-0.00000175,0.00000098,0.00000155,0.
 00008123,0.00002191,0.00002084,-0.00010490,-0.00000769,0.00000296,-0.0
 0004585,0.00005570,-0.00005264,-0.00001661,0.00000049,0.00000680,-0.00
 000103,-0.00000695,-0.00000417,0.00027565,-0.00031768,0.00037266,-0.12
 920223,-0.06443846,0.19697076,-0.00000155,-0.00000723,0.00000032,-0.00
 000042,0.00000314,0.00000041,0.00000083,-0.00000130,-0.00000076,-0.000
 00002,0.00000011,0.00000007,0.00000075,0.00000015,0.00000013,-0.000000
 12,0.00000020,-0.00000004,0.00000053,-0.00000055,0.00000036,-0.0000002
 2,0.00000036,0.00000011,-0.00000003,0.00000014,-0.00000002,0.00000049,
 -0.00000022,-0.00000039,-0.00001506,-0.00000498,-0.00000238,0.00001575
 ,0.00000242,-0.00000115,0.00001384,-0.00000091,0.00000374,-0.00000027,
 0.00000133,-0.00000135,-0.00000019,0.00000202,0.00000039,-0.00011818,-
 0.00000539,-0.00001644,0.00011959,-0.00035510,-0.00033936,0.05007342,-
 0.00000057,-0.00000245,0.00000018,0.00000024,0.00000070,0.00000004,0.0
 0000025,-0.00000030,-0.00000036,-0.00000001,0.00000008,0.00000012,0.00
 000017,0.00000005,0.00000009,-0.00000002,0.00000008,-0.00000008,0.0000
 0016,-0.00000018,0.00000019,-0.00000008,0.00000018,0.00000001,0.,0.000
 00009,-0.00000001,0.00000005,-0.00000009,-0.00000007,-0.00000607,-0.00
 000153,-0.00000151,0.00000728,0.00000201,0.00000077,0.00000407,-0.0000
 0270,0.00000325,0.00000162,-0.00000048,-0.00000045,-0.00000047,0.00000
 015,-0.00000005,-0.00002423,0.00002203,-0.00003084,-0.00065314,0.00118
 582,0.00007193,0.00440993,0.16236672,-0.00000283,-0.00000786,0.0000009
 6,0.00000024,0.00000330,0.00000067,0.00000084,-0.00000126,-0.00000091,
 -0.00000007,0.00000002,0.00000029,0.00000071,0.00000027,0.00000017,-0.
 00000003,0.00000011,-0.00000013,0.00000018,-0.00000020,0.00000041,0.00
 000002,0.00000046,0.00000019,0.00000002,-0.00000003,-0.00000016,0.0000
 0045,-0.00000015,-0.00000028,-0.00001534,-0.00000513,-0.00000380,0.000
 01521,0.00000335,0.00000033,0.00001626,-0.00000248,0.00000318,0.000000
 26,0.00000045,-0.00000211,-0.00000110,0.00000197,0.00000044,-0.0001246
 7,0.00000631,-0.00001363,0.00017031,-0.00070174,0.00066805,0.00932872,
 0.14331908,0.24533148,-0.00000903,-0.00001890,0.00000054,-0.00000108,0
 .00000796,0.00000123,0.00000183,-0.00000325,-0.00000218,-0.00000034,0.
 00000008,0.00000026,0.00000208,0.00000052,0.00000057,-0.00000011,0.000
 00061,-0.00000006,0.00000123,-0.00000123,0.00000142,-0.00000046,0.0000
 0077,0.00000088,0.00000015,0.00000063,-0.00000031,0.00000133,-0.000000
 50,-0.00000095,-0.00004481,-0.00001439,-0.00000788,0.00004815,0.000007
 18,-0.00000313,0.00003521,-0.00001928,0.00001200,0.00000276,0.00000260
 ,-0.00000404,-0.00000106,0.00000404,0.00000208,-0.00026569,0.00009880,
 -0.00008097,0.00043711,0.00194038,-0.00068462,0.00110398,0.00175674,-0
 .00202973,0.16536936,0.00000351,0.00001161,-0.00000076,0.00000061,-0.0
 0000496,-0.00000078,-0.00000106,0.00000205,0.00000123,0.00000017,-0.00
 000010,-0.00000021,-0.00000122,-0.00000042,-0.00000028,0.00000006,-0.0
 0000027,0.00000004,-0.00000057,0.00000061,-0.00000062,0.00000044,-0.00
 000065,-0.00000059,0.00000006,-0.00000011,0.00000019,-0.00000077,0.000
 00028,0.00000049,0.00002560,0.00000596,0.00000445,-0.00002472,-0.00000
 485,0.00000005,-0.00002195,0.00000714,-0.00000178,-0.00000367,-0.00000
 176,0.00000253,-0.00000161,-0.00000222,-0.00000131,0.00021298,-0.00010
 153,0.00006158,0.00248642,-0.00585338,0.00145095,0.01383395,0.00830016
 ,-0.01359032,0.06510814,0.09462716,-0.00000328,-0.00001565,0.00000245,
 -0.00000041,0.00000688,0.00000067,0.00000158,-0.00000260,-0.00000179,-
 0.00000031,0.00000015,0.00000018,0.00000161,0.00000036,0.00000037,-0.0
 0000019,0.00000037,0.00000007,0.00000135,-0.00000056,0.00000091,-0.000
 00038,0.00000057,0.00000054,-0.00000001,0.00000031,-0.00000001,0.00000
 092,-0.00000046,-0.00000069,-0.00003511,-0.00001006,-0.00000781,0.0000
 3345,0.00000549,0.00000035,0.00003193,-0.00000383,0.00000310,0.0000034
 7,0.00000278,-0.00000293,0.00000120,0.00000414,0.00000140,-0.00026877,
 0.00006976,-0.00007907,-0.00098642,0.00149699,0.00070453,0.01673668,0.
 01040030,-0.01796779,-0.12968104,-0.07792722,0.19775260,0.00001128,0.0
 0004015,-0.00000267,-0.00000087,-0.00001381,-0.00000065,-0.00000328,0.
 00000584,0.00000282,0.00000051,-0.00000016,-0.00000037,-0.00000300,-0.
 00000104,-0.00000076,-0.00000027,-0.00000076,0.00000022,-0.00000180,0.
 00000153,-0.00000176,0.00000091,-0.00000162,-0.00000073,-0.00000050,-0
 .00000088,0.00000068,-0.00000177,0.00000073,0.00000151,0.00003268,0.00
 002116,-0.00000799,-0.00002680,-0.00001451,0.00001005,-0.00006717,-0.0
 0001470,0.00001561,0.00001577,-0.00000874,0.00000698,0.00000719,-0.000
 00670,-0.00000279,0.00067894,0.00034795,-0.00024421,0.00699235,-0.0214
 4357,0.00479788,-0.05170879,-0.00514452,-0.00732172,-0.15398058,-0.059
 56650,0.11717099,0.59668748,0.00001837,0.00004619,-0.00000459,0.000001
 58,-0.00001910,-0.00000130,-0.00000463,0.00000830,0.00000495,0.0000008
 7,-0.00000037,-0.00000063,-0.00000468,-0.00000131,-0.00000112,0.000000
 13,-0.00000136,0.00000010,-0.00000357,0.00000168,-0.00000274,0.0000011
 8,-0.00000168,-0.00000210,0.00000006,-0.00000123,0.00000049,-0.0000025
 1,0.00000138,0.00000246,0.00008945,0.00003313,0.00001218,-0.00009867,-
 0.00002042,0.00000665,-0.00008460,0.00003467,-0.00003136,-0.00000333,-
 0.00000585,0.00000990,0.00000416,-0.00001066,-0.00000488,0.00064473,-0
 .00008439,0.00014656,0.00403564,-0.01446348,0.00380211,-0.00598803,-0.
 14836879,-0.13209202,-0.06065477,-0.08711427,0.06897543,0.02658231,0.5
 1496565,0.00001095,0.00003960,-0.00000542,-0.00000012,-0.00001713,-0.0
 0000168,-0.00000351,0.00000650,0.00000373,0.00000084,-0.00000029,-0.00
 000047,-0.00000387,-0.00000113,-0.00000080,0.00000031,-0.00000101,0.00
 000010,-0.00000211,0.00000144,-0.00000232,0.00000055,-0.00000125,-0.00
 000138,0.00000004,-0.00000084,0.00000040,-0.00000218,0.00000086,0.0000
 0186,0.00007076,0.00002600,0.00001159,-0.00006265,-0.00001423,0.000001
 99,-0.00007861,-0.00000253,-0.00000913,0.00000391,-0.00000697,0.000007
 69,0.00000510,-0.00001016,-0.00000096,0.00067366,0.00013765,-0.0000135
 5,-0.00756122,0.02369319,-0.00568420,-0.00803488,-0.12939625,-0.229082
 00,0.11791568,0.06777636,-0.18520288,-0.00151253,0.02733330,0.60249506
 ,-0.00001462,-0.00008973,0.00001444,0.00000400,0.00002886,-0.00000643,
 0.00000734,-0.00001227,-0.00000659,-0.00000149,0.00000018,0.00000046,0
 .00000636,0.00000192,0.00000169,0.00000043,0.00000193,-0.00000002,0.00
 000591,-0.00000501,0.00000430,-0.00000146,0.00000300,0.00000283,0.0000
 0109,0.00000151,-0.00000128,0.00000352,-0.00000202,-0.00000380,-0.0000
 4117,-0.00004876,0.00004795,-0.00001470,0.00005319,-0.00004900,0.00020
 125,0.00008827,-0.00008317,-0.00006535,0.00003378,-0.00001293,-0.00002
 590,0.00001755,0.00000036,-0.00125568,-0.00144771,0.00128660,-0.172600
 51,-0.05980886,0.12426303,-0.00169691,-0.00172327,0.00001633,0.0066096
 9,-0.02205430,0.00449372,-0.09007810,0.02407267,-0.00538341,0.53684183
 ,0.00001417,0.00000118,-0.00000046,0.00001278,-0.00000581,-0.00000083,
 -0.00000265,0.00000508,0.00000413,0.00000068,-0.00000057,-0.00000050,-
 0.00000351,-0.00000045,-0.00000103,0.00000094,-0.00000090,-0.00000016,
 -0.00000541,0.00000114,-0.00000281,0.00000119,-0.00000137,-0.00000118,
 0.00000141,-0.00000104,-0.00000013,-0.00000222,0.00000181,0.00000235,0
 .00016177,0.00002821,0.00005276,-0.00020452,0.00000079,0.00000047,0.00
 000474,0.00015386,-0.00009424,-0.00004940,0.00000355,0.00000457,-0.000
 02325,-0.00000412,-0.00000798,0.00007684,-0.00158453,0.00104912,-0.057
 28339,-0.07805973,0.05908495,0.00518322,-0.01841583,0.00683840,0.00334
 116,-0.01216138,0.00276377,0.02413606,-0.18896882,0.02916414,0.0271000
 6,0.52761536,-0.00008257,-0.00013674,0.00001274,-0.00000960,0.00006181
 ,0.00001514,0.00001630,-0.00002727,-0.00001823,-0.00000314,0.00000151,
 0.00000209,0.00001584,0.00000399,0.00000445,-0.00000180,0.00000413,-0.
 00000012,0.00000994,-0.00000305,0.00000884,-0.00000428,0.00000636,0.00
 000576,-0.00000109,0.00000371,-0.00000144,0.00000931,-0.00000449,-0.00
 000707,-0.00042106,-0.00010306,-0.00012671,0.00052921,0.00004270,0.000
 00014,0.00029247,-0.00028586,0.00027164,0.00008596,-0.00001027,-0.0000
 3793,0.00000302,0.00003861,0.00002499,-0.00116837,0.00167182,-0.001991
 13,0.12122728,0.05968631,-0.17913275,0.00759156,-0.02765243,0.00817559
 ,-0.00745082,0.02363949,-0.00676758,-0.00532567,0.02903835,-0.09346994
 ,-0.06490327,-0.03309070,0.57598945,-0.00000740,-0.00001483,0.00000281
 ,-0.00000048,0.00000623,0.00000029,0.00000133,-0.00000277,-0.00000176,
 -0.00000028,0.00000005,0.00000010,0.00000166,0.00000048,0.00000048,0.0
 0000009,0.00000044,-0.00000004,0.00000140,-0.00000022,0.00000024,-0.00
 000028,0.00000049,0.00000078,-0.00000019,0.00000067,-0.00000006,0.0000
 0082,-0.00000045,-0.00000063,-0.00003087,-0.00001552,-0.00000507,0.000
 03857,0.00000859,-0.00000090,0.00002856,-0.00001227,0.00001172,0.00000
 046,0.00000302,-0.00000343,-0.00000296,0.00000510,-0.00000037,-0.00019
 402,0.00003026,-0.00006953,0.00100530,-0.00005272,-0.00052801,0.000041
 10,0.00019388,-0.00011066,-0.00007464,0.00026325,0.00005357,0.00017844
 ,0.00011757,0.00021007,0.00189839,0.00162741,-0.00224075,0.16299430,0.
 00000065,-0.00000341,-0.00000001,0.00000016,0.00000161,-0.00000016,0.0
 0000063,-0.00000047,-0.00000024,-0.00000035,-0.00000007,0.,0.00000031,
 0.00000006,0.00000012,0.00000007,0.00000004,0.00000002,0.00000031,-0.0
 0000030,0.00000029,-0.00000015,0.00000027,0.00000031,0.00000003,-0.000
 00002,-0.00000003,0.00000011,-0.00000010,-0.00000026,-0.00000132,-0.00
 000135,0.00000135,0.00000348,-0.00000142,-0.00000156,0.00000564,-0.000
 00216,-0.00000074,-0.00000098,0.00000054,-0.00000122,0.00000173,0.0000
 0034,0.00000118,-0.00003932,0.00001069,0.00002592,-0.00036297,-0.00233
 429,-0.00383804,-0.00019385,0.00020623,0.00020502,-0.00027618,-0.00031
 986,0.00025627,0.00066000,0.00189762,-0.00023194,0.01562009,0.00686869
 ,-0.01558051,0.05621075,0.07837275,-0.00000747,-0.00001845,0.00000304,
 -0.00000152,0.00000796,0.00000054,0.00000193,-0.00000371,-0.00000202,-
 0.00000042,0.00000028,0.00000028,0.00000207,0.00000053,0.00000047,-0.0
 0000010,0.00000051,-0.00000002,0.00000137,-0.00000078,0.00000097,-0.00
 000041,0.00000101,0.00000103,-0.00000016,0.00000042,-0.00000007,0.0000
 0124,-0.00000059,-0.00000092,-0.00005004,-0.00001391,-0.00001035,0.000
 04888,0.00001173,-0.00000065,0.00003699,-0.00001699,-0.00000291,0.0000
 0358,0.00000404,-0.00000355,0.00000061,0.00000612,0.00000068,-0.000343
 99,0.00018296,-0.00008110,-0.00110685,-0.00406636,-0.00362548,-0.00038
 015,-0.00003616,0.00018168,-0.00001395,-0.00084720,0.00049759,-0.00045
 508,0.00147126,0.00106815,0.01771399,0.00913735,-0.02054275,-0.1325287
 4,-0.06238263,0.21394510,0.00001154,0.00003916,-0.00000630,0.00000323,
 -0.00001539,0.00000187,-0.00000404,0.00000779,0.00000423,0.00000075,-0
 .00000030,-0.00000033,-0.00000415,-0.00000108,-0.00000115,0.00000011,-
 0.00000117,-0.00000014,-0.00000498,0.00000224,-0.00000242,0.00000116,-
 0.00000162,-0.00000195,-0.00000014,-0.00000114,0.00000071,-0.00000215,
 0.00000145,0.00000253,0.00007368,0.00003185,-0.00000028,-0.00007477,-0
 .00002077,0.00001878,-0.00007433,0.00001706,-0.00000577,0.00000626,-0.
 00001309,0.00000808,-0.00000009,-0.00000741,-0.00000343,0.00062219,-0.
 00005525,-0.00013572,0.00215529,0.01522921,0.01824369,0.00000313,0.002
 17659,-0.00055402,0.00039661,-0.00073781,-0.00069124,0.00069031,0.0047
 7972,0.00737737,-0.08594719,-0.00249093,-0.00159043,-0.15064905,-0.049
 87348,0.12084894,0.60025611,-0.00001151,-0.00002924,0.00000208,-0.0000
 0260,0.00001215,0.00000101,0.00000262,-0.00000552,-0.00000363,-0.00000
 052,0.00000030,0.00000036,0.00000323,0.00000090,0.00000092,-0.00000034
 ,0.00000069,-0.00000005,0.00000245,-0.00000091,0.00000184,-0.00000145,
 0.00000154,0.00000062,-0.00000014,0.00000075,0.00000001,0.00000224,-0.
 00000095,-0.00000157,-0.00007638,-0.00002047,-0.00001519,0.00007973,0.
 00001342,-0.00000144,0.00005690,-0.00003364,0.00001713,0.00000769,0.00
 000614,-0.00000560,0.00000608,0.00000773,0.00000424,-0.00043423,0.0002
 8111,-0.00012538,0.00119317,0.00633939,0.00697685,0.00168515,-0.005933
 09,0.00154193,-0.00056157,0.00201823,-0.00076180,0.00083303,-0.0283218
 0,-0.03003086,-0.00187494,-0.12701573,-0.05323702,-0.04925761,-0.07644
 599,0.05872304,-0.01007731,0.56903775,0.00000015,0.00000306,-0.0000009
 2,0.00000202,-0.00000209,0.00000057,-0.00000051,0.00000121,0.00000039,
 0.00000005,-0.00000014,-0.00000011,-0.00000079,-0.00000007,-0.00000018
 ,0.00000024,-0.00000005,0.00000005,-0.00000118,0.00000017,0.00000008,0
 .00000037,-0.00000029,-0.00000015,0.00000028,-0.00000007,-0.00000024,-
 0.00000070,0.00000051,0.00000021,0.00002929,0.00000534,0.00000623,-0.0
 0002463,-0.00000663,-0.00000732,-0.00001121,0.00000251,0.00000765,-0.0
 0000180,-0.00000312,-0.00000059,-0.00000002,-0.00000365,0.00000127,0.0
 0017207,-0.00010570,0.00006940,-0.00218448,-0.01734453,-0.02165210,-0.
 00084542,0.00375949,0.00048790,-0.00029110,0.00105019,0.00077666,0.001
 99424,0.00147820,0.00763655,-0.00056963,-0.05445366,-0.15983450,0.1200
 9416,0.05946706,-0.19587527,-0.00209157,-0.05072018,0.53602091,-0.0000
 0375,-0.00001122,0.00000192,-0.00000035,0.00000457,0.00000076,0.000001
 43,-0.00000189,-0.00000068,-0.00000011,0.00000015,0.00000027,0.0000011
 4,0.00000021,0.00000012,-0.00000010,0.00000030,-0.00000007,0.00000135,
 -0.00000065,0.00000049,-0.00000021,0.00000060,0.00000070,-0.00000037,0
 .00000023,-0.00000034,0.00000052,-0.00000055,-0.00000046,-0.00002132,-
 0.00000588,-0.00000236,0.00002105,0.00000610,0.00000013,0.00002473,-0.
 00000172,0.00000912,-0.00000095,0.00000232,-0.00000195,-0.00000754,0.0
 0000222,-0.00000349,-0.00014860,-0.00006056,-0.00001358,-0.00007191,0.
 00030673,-0.00008928,0.00057099,0.00004702,-0.00001809,0.00001080,0.00
 034437,-0.00018633,0.00057489,-0.00023133,-0.00022827,-0.00139032,-0.0
 0321938,0.00048080,0.00567589,-0.02078392,0.00432055,-0.06546962,0.058
 55099,-0.01532170,0.06522479,-0.00000096,-0.00000236,-0.00000008,0.000
 00092,0.00000016,0.00000006,0.00000003,-0.00000005,0.00000003,0.000000
 08,-0.00000004,0.00000007,-0.00000007,0.00000002,-0.00000001,0.0000001
 3,0.00000013,-0.00000003,-0.00000058,-0.00000032,-0.00000011,0.0000003
 3,0.,0.00000023,0.00000016,0.00000016,-0.00000014,-0.00000012,0.000000
 06,0.00000002,0.00000806,-0.00000160,0.00000565,-0.00001132,0.00000357
 ,-0.00000105,0.00000162,0.00001241,-0.00000507,-0.00000568,0.00000057,
 0.00000022,-0.00000561,0.00000057,-0.00000130,-0.00000610,-0.00017331,
 0.00005427,0.00022004,0.00067782,-0.00008144,0.00039118,-0.00136116,0.
 00030932,-0.00013149,0.00033142,0.00007147,-0.00066762,-0.00102934,-0.
 00503102,0.00457568,-0.01797375,0.00687685,0.00180049,-0.00819555,0.00
 220160,0.05867648,-0.29342899,0.06335017,-0.06484417,0.31947406,-0.000
 00333,-0.00001095,0.00000079,-0.00000020,0.00000442,0.00000035,0.00000
 130,-0.00000212,-0.00000084,-0.00000018,0.00000010,0.00000009,0.000001
 06,0.00000028,0.00000018,-0.00000007,0.00000025,-0.00000007,0.00000075
 ,-0.00000046,0.00000053,-0.00000020,0.00000009,0.00000038,0.00000008,0
 .00000016,-0.00000015,0.00000067,-0.00000026,-0.00000049,-0.00001533,-
 0.00000725,0.00000022,0.00001416,0.00000407,-0.00000260,0.00002120,-0.
 00000021,-0.00000190,-0.00000356,0.00000208,-0.00000214,-0.00000188,0.
 00000240,0.00000117,-0.00015717,-0.00005234,0.00004278,0.00029809,0.00
 087454,0.00115296,0.00035297,-0.00174979,0.00042150,-0.00018191,-0.000
 11048,0.00006022,-0.00073575,-0.00272307,-0.00496844,0.00724354,-0.027
 41014,0.00921055,-0.00735837,0.02246560,-0.00593172,-0.01619845,0.0652
 5351,-0.06971733,0.01884421,-0.06840676,0.07301390,0.00021185,0.000754
 14,-0.00008051,-0.00002845,-0.00027954,-0.00000902,-0.00006527,0.00010
 891,0.00005855,0.00001102,-0.00000396,-0.00000722,-0.00005983,-0.00001
 808,-0.00001344,-0.00000124,-0.00001516,0.00000205,-0.00003796,0.00002
 473,-0.00003143,0.00001307,-0.00002408,-0.00002291,-0.00000133,-0.0000
 1233,0.00000833,-0.00003125,0.00001466,0.00002611,0.00060083,0.0004149
 7,-0.00011399,-0.00043719,-0.00028262,0.00007033,-0.00125398,-0.000390
 22,0.00006189,0.00028894,-0.00014071,0.00014441,0.00028713,-0.00016779
 ,-0.00001487,0.00791191,0.00881541,-0.00322475,0.00108798,0.00115294,-
 0.00172322,-0.00005625,0.00004658,0.00000523,-0.00015423,0.00032226,-0
 .00011249,0.00137851,0.00032672,-0.00022944,-0.00354485,-0.00014649,-0
 .00020786,-0.00007921,0.00015214,-0.00024140,0.00043718,-0.00035294,-0
 .00021223,-0.00020069,0.00046538,0.00020605,0.44141510,0.00010327,0.00
 031410,-0.00004259,0.00000880,-0.00012571,-0.00000663,-0.00003213,0.00
 005358,0.00003231,0.00000508,-0.00000260,-0.00000347,-0.00003102,-0.00
 000772,-0.00000729,0.00000152,-0.00000752,0.00000038,-0.00002368,0.000
 01236,-0.00001704,0.00000771,-0.00001384,-0.00001052,0.00000201,-0.000
 00648,0.00000254,-0.00001748,0.00000877,0.00001423,0.00056864,0.000206
 23,0.00007557,-0.00057315,-0.00015205,0.00004692,-0.00055929,0.0000653
 1,-0.00008272,0.00003875,-0.00006044,0.00006348,0.00007365,-0.00007850
 ,-0.00001150,0.00500983,0.00116564,0.00010131,-0.00015779,-0.00154539,
 0.00188046,-0.00012080,0.00000800,-0.00011536,-0.00016497,-0.00024281,
 0.00006801,0.00063242,0.00083872,0.00088720,-0.00190755,-0.00301454,0.
 00053543,-0.00022465,0.00013814,-0.00001936,0.00053778,-0.00084874,-0.
 00036114,-0.00016808,0.00034353,0.00013715,-0.05227250,0.57449638,-0.0
 0012731,-0.00048766,0.00003620,0.00001334,0.00018693,0.00000617,0.0000
 4334,-0.00007317,-0.00004178,-0.00000676,0.00000334,0.00000526,0.00003
 983,0.00001197,0.00000904,0.00000010,0.00000985,-0.00000034,0.00002770
 ,-0.00001617,0.00002092,-0.00000977,0.00001573,0.00001553,-0.00000026,
 0.00000759,-0.00000457,0.00002076,-0.00001045,-0.00001823,-0.00048660,
 -0.00026927,0.00003735,0.00040262,0.00016314,-0.00006313,0.00084773,0.
 00016642,-0.00005274,-0.00017718,0.00010209,-0.00009421,-0.00009193,0.
 00009646,0.00002725,-0.00543033,-0.00359978,0.00217699,-0.00020574,0.0
 0114824,-0.00134970,0.00008236,0.00000489,0.00005508,0.00009336,0.0001
 5309,-0.00002960,0.00002281,-0.00037027,-0.00032539,0.00131702,0.00017
 567,0.00027805,0.00002337,0.00033232,-0.00010464,-0.00018114,-0.000651
 26,-0.00033395,-0.00028570,0.00086517,-0.00022386,-0.08843609,-0.27695
 264,0.22379728,-0.00000101,-0.00024556,0.00003503,-0.00000007,0.000100
 18,0.00001612,0.00002423,-0.00004186,-0.00002455,-0.00000394,0.0000024
 8,0.00000213,0.00002077,0.00000700,0.00000569,-0.00000137,0.00000489,0
 .00000025,0.00001242,-0.00000697,0.00001195,-0.00000571,0.00000857,0.0
 0000576,-0.00000070,0.00000384,-0.00000126,0.00001187,-0.00000509,-0.0
 0000916,-0.00043544,-0.00013792,-0.00007222,0.00033945,0.00016395,-0.0
 0004693,0.00041558,0.00019999,-0.00042340,-0.00003490,0.00007946,-0.00
 002528,0.00005872,0.00004238,0.00001320,-0.01546913,0.00123843,0.00181
 108,-0.02347793,0.00046265,-0.00997218,0.00044384,-0.00078413,-0.00003
 984,0.00051120,-0.00154544,0.00129574,-0.01389368,0.00722479,-0.005971
 66,-0.14430268,0.00198682,-0.04057852,-0.00017704,-0.00004807,0.001726
 05,-0.00362626,-0.00415277,-0.00677880,0.00049394,0.00042293,0.0002959
 0,0.00576231,-0.02751359,0.01629454,0.50527230,-0.00010375,-0.00012499
 ,0.00001501,-0.00003084,0.00006750,0.00001120,0.00001654,-0.00003354,-
 0.00002085,-0.00000363,0.00000189,0.00000289,0.00002037,0.00000453,0.0
 0000526,-0.00000254,0.00000520,0.00000051,0.00001616,-0.00000648,0.000
 01090,-0.00000592,0.00000873,0.00000916,-0.00000223,0.00000459,-0.0000
 0143,0.00001227,-0.00000651,-0.00001000,-0.00058418,-0.00012711,-0.000
 16713,0.00078336,0.00006190,0.00005554,0.00013966,-0.00040155,0.000483
 11,0.00015067,-0.00000673,-0.00004439,-0.00001522,0.00005379,0.0000144
 2,-0.00090086,0.00316759,-0.00448465,-0.00990113,-0.00056164,-0.005617
 62,0.00032622,0.00119254,0.00014715,-0.00054849,0.00055212,0.00055187,
 0.03445626,-0.00174548,0.01524155,-0.00623143,-0.08414692,0.00077215,0
 .00042675,0.00061395,0.00087727,-0.02012940,-0.00001891,-0.00977738,-0
 .00070045,0.00047260,0.00044229,-0.00266753,-0.01394851,0.01255917,-0.
 00069137,0.55601271,0.00019000,0.00029363,-0.00002759,0.00004274,-0.00
 014766,-0.00003442,-0.00003783,0.00006588,0.00004553,0.00000801,-0.000
 00427,-0.00000603,-0.00004036,-0.00000984,-0.00001066,0.00000457,-0.00
 001006,0.00000014,-0.00003254,0.00001074,-0.00002498,0.00001003,-0.000
 01773,-0.00001164,0.00000522,-0.00000993,0.00000141,-0.00002375,0.0000
 1344,0.00001833,0.00114991,0.00026699,0.00036134,-0.00148082,-0.000052
 76,-0.00001676,-0.00053289,0.00082668,-0.00063283,-0.00027523,0.000026
 44,0.00010081,-0.00006107,-0.00008545,-0.00007259,0.00428851,-0.006245
 62,0.00610939,0.02112211,-0.00065421,0.00981045,0.00114777,-0.00116502
 ,0.00085624,-0.00030051,-0.00005089,-0.00040609,-0.01413632,0.00198077
 ,-0.00635862,-0.03278048,0.00586100,-0.10733365,0.00007768,0.00070815,
 -0.00020112,-0.02970533,-0.00002032,-0.01491174,0.00058939,0.00108786,
 0.00179895,0.00199501,0.02173633,0.00065908,-0.01905063,0.04025036,0.5
 8190536,0.00001020,0.00003094,-0.00000353,0.00000135,-0.00001299,-0.00
 000105,-0.00000325,0.00000554,0.00000337,0.00000060,-0.00000027,-0.000
 00035,-0.00000317,-0.00000075,-0.00000081,0.00000018,-0.00000083,0.000
 00001,-0.00000233,0.00000137,-0.00000188,0.00000071,-0.00000123,-0.000
 00106,0.00000013,-0.00000079,0.00000031,-0.00000183,0.00000098,0.00000
 146,0.00006318,0.00002186,0.00000929,-0.00006255,-0.00001240,0.0000035
 8,-0.00005669,0.00001286,-0.00000921,-0.00000057,-0.00000535,0.0000062
 2,0.00000163,-0.00000742,-0.00000279,0.00048627,-0.00004444,0.00006356
 ,0.00082821,0.00017000,-0.00011273,0.00082881,-0.00064618,0.00008400,-
 0.01871048,0.00018860,-0.00751553,-0.29227787,0.00377844,-0.09451006,-
 0.00715278,-0.00088043,-0.00245015,-0.00004140,0.00002584,-0.00002651,
 0.00014732,-0.00074333,0.00001530,0.00034309,0.00007717,0.00011978,0.0
 0011516,0.00035703,-0.00019324,0.00103518,0.00168159,-0.00006648,0.314
 50530,-0.00000820,-0.00002233,0.00000203,-0.00000030,0.00000862,0.0000
 0038,0.00000206,-0.00000366,-0.00000218,-0.00000031,0.00000012,0.00000
 029,0.00000210,0.00000060,0.00000045,-0.00000001,0.00000060,-0.0000000
 6,0.00000145,-0.00000085,0.00000114,-0.00000054,0.00000077,0.00000104,
 -0.00000005,0.00000043,-0.00000025,0.00000111,-0.00000052,-0.00000109,
 -0.00003311,-0.00001436,-0.00000081,0.00003318,0.00001006,-0.00000505,
 0.00004054,-0.00000592,0.00000621,-0.00000413,0.00000404,-0.00000471,-
 0.00000486,0.00000526,0.00000181,-0.00031430,-0.00009382,0.00004762,-0
 .00051795,0.00171730,-0.00021649,-0.01951598,0.00032208,-0.00588506,-0
 .01109496,-0.00044414,-0.00542074,0.00078249,-0.04982973,-0.00042226,0
 .03215701,-0.00118573,0.01200089,-0.00004080,-0.00009056,-0.00007966,0
 .00050304,0.00160654,0.00041844,-0.00035522,0.00029457,0.00019160,-0.0
 0029855,-0.00049879,0.00017715,0.00084122,-0.00719256,0.00214036,-0.00
 384683,0.05478264,0.00000323,0.00000736,-0.00000077,0.00000042,-0.0000
 0269,0.00000011,-0.00000087,0.00000121,0.00000068,0.00000017,-0.000000
 04,-0.00000012,-0.00000074,-0.00000011,-0.00000017,0.00000005,-0.00000
 018,0.00000004,-0.00000066,0.00000036,-0.00000037,0.00000025,-0.000000
 48,-0.00000020,-0.00000002,-0.00000010,0.00000010,-0.00000041,0.000000
 24,0.00000036,0.00001166,0.00000483,0.00000003,-0.00001407,-0.00000284
 ,0.00000297,-0.00001393,0.00000417,-0.00000312,0.00000222,-0.00000192,
 0.00000143,0.00000213,-0.00000186,-0.00000055,0.00007138,0.00004032,-0
 .00002172,-0.00004260,-0.00049115,-0.00000526,-0.02555199,0.00135080,-
 0.00915579,0.02324479,-0.00087720,0.01012511,-0.09419285,0.00062692,-0
 .08684110,-0.00831119,-0.00000761,-0.00480733,0.00003915,0.00003679,0.
 00004244,0.00051538,-0.00058229,0.00021937,0.00014020,0.00011151,-0.00
 005078,0.00007588,0.00022037,-0.00012522,0.00036554,0.00257214,-0.0004
 1675,0.10430143,-0.00252902,0.08978900,0.00035330,0.00060097,0.0000198
 2,0.00011298,-0.00035352,-0.00008894,-0.00008028,0.00015072,0.00009722
 ,0.00001700,-0.00000728,-0.00001339,-0.00008742,-0.00002516,-0.0000206
 8,0.00000352,-0.00002177,-0.00000106,-0.00006252,0.00002717,-0.0000495
 1,0.00002314,-0.00003662,-0.00003136,0.00000636,-0.00001919,0.00000887
 ,-0.00004870,0.00002694,0.00003752,0.00187094,0.00047813,0.00054520,-0
 .00281624,-0.00016253,-0.00000454,0.00055790,0.00154966,-0.00167701,-0
 .00073352,0.00011142,0.00023734,-0.00012232,-0.00019358,-0.00017981,-0
 .05155784,0.01333791,-0.00937704,-0.00819525,0.00026456,-0.00521109,0.
 00001380,0.00039303,0.00034747,-0.00014562,-0.00002066,0.00041534,0.00
 142965,-0.00154765,-0.00042105,-0.03215576,-0.01448294,0.02895586,-0.0
 0031245,-0.00039618,-0.00002162,0.00171222,0.00121175,0.00058008,-0.00
 013837,-0.00057253,0.00000243,0.00152641,-0.00064707,0.00073819,-0.152
 39544,-0.01885463,0.03233027,-0.00033076,-0.00024967,0.00020053,0.3456
 9170,0.00038459,-0.00108136,0.00021808,0.00013929,0.00037502,0.0000217
 6,0.00007688,-0.00011638,-0.00005644,-0.00000960,0.00000018,0.00000634
 ,0.00005096,0.00002456,0.00001152,0.00000758,0.00001220,-0.00000403,0.
 00002095,-0.00001384,0.00002688,-0.00000982,0.00001260,0.00000506,0.00
 000384,0.00000563,-0.00001098,0.00001682,-0.00000705,-0.00001679,0.000
 20214,-0.00024449,0.00036043,-0.00070565,0.00079552,-0.00013287,0.0021
 9170,0.00369176,0.00067227,-0.00004105,0.00015042,-0.00001914,-0.00057
 039,0.00026856,-0.00025995,0.01300780,-0.02701988,0.00256399,0.0001194
 1,0.00079226,0.00019144,-0.00009293,0.00003013,-0.00004183,-0.00001256
 ,0.00057963,-0.00058247,0.00064058,0.00030169,-0.00005487,-0.00222821,
 -0.00033870,0.00131784,-0.00044166,-0.00024616,0.00029764,-0.00017151,
 0.00021323,0.00007227,0.00016987,0.00008895,0.00005476,-0.00036697,-0.
 00993382,0.00610810,-0.03751691,-0.10806349,0.01398035,0.00024829,0.00
 029374,-0.00031210,0.06457938,0.68017704,-0.00000950,0.00058909,0.0000
 1579,-0.00008435,-0.00020140,0.00002198,-0.00003598,0.00006697,0.00002
 661,0.00000581,-0.00000138,-0.00000230,-0.00002810,-0.00001349,-0.0000
 0678,-0.00000781,-0.00000769,0.00000163,-0.00000967,0.00000957,-0.0000
 2208,0.00000408,-0.00000707,-0.00001386,-0.00000653,-0.00000576,0.0000
 0675,-0.00000958,0.00000393,0.00001228,-0.00029183,0.00020136,-0.00050
 653,0.00109936,-0.00039264,0.00052141,-0.00092122,-0.00011968,0.003893
 53,0.00071193,-0.00034050,0.00004632,-0.00063941,0.00007131,-0.0002701
 0,-0.01382627,0.00528393,-0.02656068,-0.00328879,0.00001961,-0.0003654
 4,-0.00008712,0.00010107,-0.00003110,-0.00029341,-0.00049388,0.0005528
 6,-0.00024075,0.00051354,-0.00057824,-0.00342653,-0.00338022,0.0095437
 6,-0.00043524,0.00015469,0.00092780,-0.00068898,-0.00029906,0.00000440
 ,-0.00004169,-0.00014159,-0.00007022,0.00045260,0.00381979,-0.00102031
 ,0.06359195,0.00956150,-0.13454458,-0.00034839,-0.00019952,0.00043192,
 -0.02125162,0.07515292,0.65945858,-0.00041878,-0.00129093,0.00011554,0
 .00003819,0.00048860,0.00000802,0.00011282,-0.00019025,-0.00010319,-0.
 00001947,0.00000703,0.00001325,0.00010601,0.00003113,0.00002410,0.0000
 0316,0.00002761,-0.00000394,0.00006587,-0.00005171,0.00005468,-0.00002
 193,0.00004698,0.00004341,0.00000280,0.00002313,-0.00001601,0.00005753
 ,-0.00002559,-0.00004759,-0.00103525,-0.00076439,0.00027385,0.00066991
 ,0.00057488,-0.00016318,0.00189630,0.00046788,-0.00020542,-0.00059896,
 0.00030571,-0.00025187,-0.00046182,0.00030472,0.00001907,-0.02285623,-
 0.02140129,0.01084545,-0.00208608,0.00054603,0.00082809,0.00014865,-0.
 00043652,0.00013247,0.00016968,-0.00064502,0.00020123,-0.00609384,-0.0
 0156160,-0.00172454,-0.00718527,0.03066323,-0.00952233,-0.00005415,-0.
 00049802,0.00064341,0.00112465,0.00079960,0.00008233,-0.00013114,-0.00
 136781,-0.00176951,-0.23276165,-0.07453519,0.08835389,-0.08524174,0.02
 307870,-0.02000651,-0.00026664,0.00143071,-0.00051290,-0.00423800,-0.0
 2729817,0.01104771,0.93518567,0.00001407,0.00022907,-0.00000486,-0.000
 06377,-0.00006496,-0.00000195,-0.00000995,0.00001169,0.00000084,0.0000
 0247,0.00000108,-0.00000050,-0.00000435,-0.00000537,-0.00000055,-0.000
 00504,-0.00000145,0.00000139,0.00001331,0.00000292,0.00000101,-0.00000
 201,-0.00000259,-0.00000231,-0.00000659,-0.00000070,0.00000346,0.00000
 054,-0.00000299,-0.00000168,-0.00055653,0.00005692,-0.00030678,0.00082
 685,0.00001476,-0.00010675,-0.00031028,-0.00067477,0.00023436,0.000275
 69,-0.00003270,0.00004192,0.00024429,-0.00004833,0.00003005,-0.0047857
 2,0.00732815,-0.00163013,-0.00118602,0.00005233,0.00087620,0.00024640,
 0.00016137,0.00027146,0.00057956,-0.00001635,-0.00012862,-0.00561797,-
 0.00185971,-0.00174138,0.02086712,0.00539483,0.00085735,0.00055779,-0.
 00028197,-0.00013585,-0.00335908,0.00312850,0.00035321,0.00032421,-0.0
 0101257,-0.00041758,-0.06009955,-0.18741603,0.08212967,0.00523886,-0.1
 7362221,0.03528488,-0.00111657,0.00229632,-0.00063415,-0.00462080,-0.0
 1657136,0.00601733,-0.16386784,0.64812494,0.00012959,0.00036184,-0.000
 02231,0.00000821,-0.00014059,-0.00000819,-0.00003349,0.00005867,0.0000
 3537,0.00000564,-0.00000302,-0.00000486,-0.00003394,-0.00000936,-0.000
 00838,0.00000147,-0.00000787,0.00000065,-0.00002108,0.00001384,-0.0000
 1679,0.00000999,-0.00001397,-0.00001451,0.00000041,-0.00000608,0.00000
 334,-0.00001930,0.00000860,0.00001570,0.00059134,0.00022698,0.00007215
 ,-0.00061749,-0.00019777,0.00006564,-0.00057135,0.00004476,-0.00005979
 ,0.00010352,-0.00006327,0.00007746,0.00006072,-0.00008046,-0.00001695,
 0.00788048,0.00354249,-0.00024379,0.00197702,-0.00046166,0.00045391,-0
 .00016843,0.00033079,0.00015238,-0.00005075,-0.00000169,0.00003876,-0.
 00108251,-0.00068924,-0.00056730,-0.00971590,0.01678042,-0.00654522,-0
 .00019197,-0.00016302,-0.00013844,0.00082307,0.00228618,-0.00023838,-0
 .00074535,-0.00117734,-0.00066897,0.08075775,0.08559383,-0.14222328,-0
 .01427392,0.03152442,-0.11781457,0.00028593,0.00035660,0.00034656,0.00
 286925,0.02299225,-0.01043125,-0.11470396,-0.15802206,0.37531735,0.000
 32456,0.00171859,-0.00015634,-0.00011262,-0.00061525,-0.00001115,-0.00
 013557,0.00022663,0.00011686,0.00002320,-0.00000722,-0.00001323,-0.000
 11929,-0.00004059,-0.00002627,-0.00000689,-0.00002930,0.00000480,-0.00
 007403,0.00004753,-0.00006224,0.00002580,-0.00004489,-0.00004284,-0.00
 000398,-0.00002287,0.00001882,-0.00005850,0.00002671,0.00005078,0.0006
 6909,0.00086783,-0.00055096,0.00003120,-0.00036393,0.00000618,-0.00299
 541,-0.00130330,0.00050815,0.00081873,-0.00031911,0.00025609,0.0005126
 8,-0.00032599,0.00002941,0.00278019,0.00635921,-0.00398337,0.00086170,
 -0.00029993,-0.00003219,0.00015871,-0.00012078,0.00014611,0.00015804,0
 .00034454,-0.00024956,-0.00179986,-0.00096808,-0.00126090,0.00447340,0
 .00351545,0.00049185,0.00014623,0.00011114,-0.00038919,-0.00067490,0.0
 0026472,0.00052481,0.00006520,0.00012091,0.00036569,-0.11942651,-0.009
 88928,0.05154709,-0.02399007,0.01825342,0.00998804,-0.00041182,0.00087
 786,-0.00045830,0.00335352,-0.00716493,0.00231509,-0.58874109,0.248750
 29,0.01796062,0.72726865,0.00012204,0.00008437,0.00001432,0.00004776,-
 0.00006862,0.00000231,-0.00001372,0.00003138,0.00002043,0.00000364,-0.
 00000096,-0.00000208,-0.00001867,-0.00000537,-0.00000289,0.00000082,-0
 .00000416,-0.00000100,-0.00002870,0.00001021,-0.00001600,0.00000812,-0
 .00000688,-0.00000577,0.00000232,-0.00000306,0.00000144,-0.00001189,0.
 00000591,0.00001356,0.00038963,0.00020681,-0.00007191,-0.00014754,0.00
 009356,0.00001868,0.00010176,0.00058519,0.00002401,-0.00022300,-0.0000
 1717,-0.00003963,-0.00031796,0.00000727,-0.00005114,-0.00239950,-0.011
 63061,0.00312923,0.00023864,0.00022287,-0.00025336,-0.00020971,0.00010
 648,-0.00018264,-0.00032246,-0.00000193,0.00004220,0.00389877,0.001628
 69,0.00163718,-0.00585722,-0.00914955,-0.00004636,-0.00017530,0.000017
 63,0.00012126,0.00065977,-0.00082797,-0.00043651,-0.00010952,0.0003133
 6,0.00000717,-0.01574275,0.03820294,0.00042697,0.04392602,-0.00922088,
 0.00660402,0.00064890,-0.00139058,0.00052321,0.00295491,-0.00579440,0.
 00181366,0.23337745,-0.23369464,0.00924242,-0.26470513,0.23078663,-0.0
 0014141,-0.00010715,0.00006680,-0.00002232,0.00005442,0.00001182,0.000
 01457,-0.00002692,-0.00001740,-0.00000050,0.00000327,0.00000291,0.0000
 1686,0.00000430,0.00000346,-0.00000134,0.00000345,0.00000058,0.0000064
 4,-0.00001103,0.00000319,-0.00000526,0.00001424,0.00000782,0.,0.000003
 17,-0.00000062,0.00001243,-0.00000285,-0.00000605,-0.00047402,-0.00017
 245,-0.00008350,0.00032241,0.00017813,0.00018133,0.00020292,-0.0002765
 3,0.00028267,0.00029605,-0.00001478,0.00010969,-0.00020179,0.00008693,
 -0.00006187,-0.00087543,0.00236635,-0.00385583,-0.00038598,0.00008700,
 -0.00001684,0.00008677,-0.00017316,-0.00001860,0.00003260,-0.00008029,
 0.00005338,-0.00008952,0.00007762,-0.00007141,-0.00086781,-0.00078722,
 0.00019380,0.00003805,-0.00003594,0.00009772,-0.00007437,-0.00034690,0
 .00004379,-0.00003303,0.00007470,-0.00019304,0.05188110,-0.00164841,0.
 01434105,-0.00290898,0.01146617,0.02381322,-0.00014922,-0.00005278,-0.
 00012953,-0.00257997,0.00474011,-0.00039576,0.02928502,0.00506341,-0.0
 9484503,-0.06855718,-0.01885612,0.06750371,-0.00001536,-0.00003531,0.0
 0000489,0.00000201,0.00001306,0.00000081,0.00000260,-0.00000467,-0.000
 00216,-0.00000092,-0.00000009,0.00000031,0.00000297,0.00000095,0.00000
 055,0.00000032,0.00000079,-0.00000038,0.00000164,-0.00000232,0.0000021
 7,-0.00000017,0.00000151,0.00000116,0.00000061,0.00000088,-0.00000091,
 0.00000147,-0.00000075,-0.00000108,-0.00001377,-0.00002161,0.00001512,
 0.00000668,0.00001430,-0.00000719,0.00005626,0.00002556,-0.00000780,-0
 .00002062,0.00000523,-0.00000767,-0.00001765,0.00000509,0.00000167,-0.
 00031537,-0.00055317,0.00022045,0.00062554,0.00003892,-0.00023311,0.00
 000136,0.00001588,0.00001491,-0.00002528,0.00012924,-0.00004128,0.0002
 6390,-0.00001616,-0.00021071,-0.00064519,0.00019667,0.00013338,0.00001
 200,-0.00002780,-0.00007350,0.00010297,0.00007159,0.00007308,0.0000073
 2,0.00000804,0.00001964,-0.10110585,0.16529458,-0.06575529,-0.00386738
 ,-0.00011434,0.00286059,-0.00001132,-0.00001595,0.00000011,-0.00012998
 ,-0.00131582,0.00056044,0.01506931,-0.04346375,0.02014226,0.00069366,0
 .00403311,-0.00393256,0.08963316,-0.00002856,-0.00010127,0.00001098,0.
 00000210,0.00003799,0.00000104,0.00000929,-0.00001517,-0.00000860,-0.0
 0000185,0.00000028,0.00000073,0.00000850,0.00000254,0.00000199,-0.0000
 0019,0.00000197,-0.00000006,0.00000593,-0.00000338,0.00000463,-0.00000
 242,0.00000328,0.00000306,-0.00000005,0.00000160,-0.00000099,0.0000047
 5,-0.00000192,-0.00000380,-0.00009114,-0.00005709,0.00001367,0.0000702
 4,0.00003364,-0.00001151,0.00016633,0.00003719,-0.00000404,-0.00003913
 ,0.00002200,-0.00001969,-0.00003606,0.00002397,0.00000166,-0.00110548,
 -0.00104952,0.00044020,0.00029990,-0.00013461,0.00000935,0.00001905,0.
 00000772,0.00002118,0.00000397,0.00008849,-0.00003794,0.00006566,-0.00
 010186,-0.00019600,0.00024054,0.00028284,-0.00017863,0.00000845,0.0000
 5598,-0.00005494,-0.00005645,-0.00008615,0.00005286,0.00002350,0.00014
 356,0.00011941,0.12251843,-0.39798258,0.17401508,-0.00227669,0.0029568
 9,0.00282393,-0.00004107,0.00004671,-0.00003068,0.00034172,0.00009612,
 -0.00010117,-0.00411984,-0.02657888,0.01727373,0.00852468,0.00160086,-
 0.00622355,-0.12458674,0.41987971,0.00001960,0.00007115,-0.00000506,-0
 .00000364,-0.00002829,0.00000093,-0.00000569,0.00001037,0.00000495,0.0
 0000073,-0.00000094,-0.00000088,-0.00000571,-0.00000183,-0.00000087,-0
 .00000027,-0.00000135,-0.00000001,-0.00000342,0.00000317,-0.00000236,0
 .00000119,-0.00000261,-0.00000259,0.00000014,-0.00000108,0.00000040,-0
 .00000277,0.00000156,0.00000263,0.00005720,0.00003934,-0.00001475,-0.0
 0003046,-0.00002329,-0.00000096,-0.00011600,-0.00003552,0.00000749,0.0
 0002712,-0.00001368,0.00001640,0.00002464,-0.00001555,0.00000069,0.000
 74510,0.00076998,-0.00031496,-0.00013783,0.00007385,-0.00005792,0.0000
 0308,-0.00001851,-0.00000597,-0.00001895,-0.00002001,0.00001893,0.0001
 0462,0.00004722,0.00007927,0.00017282,-0.00052959,0.00006965,-0.000006
 23,-0.00003888,0.00006094,-0.00004018,0.00011021,0.00004944,-0.0000273
 5,-0.00010282,-0.00014086,-0.04177693,0.16096074,-0.09322471,0.0033050
 9,0.00125807,0.00310824,0.00002197,-0.00005538,0.00000554,0.00016812,0
 .00044810,0.00056652,-0.00180639,0.02887641,-0.01206535,-0.00641929,-0
 .00505078,-0.00101966,0.04608417,-0.18732210,0.10300337,0.00000901,0.0
 0002445,-0.00000297,0.00000131,-0.00001006,-0.00000080,-0.00000238,0.0
 0000425,0.00000261,0.00000041,-0.00000018,-0.00000037,-0.00000258,-0.0
 0000061,-0.00000065,0.00000012,-0.00000064,0.00000011,-0.00000189,0.00
 000117,-0.00000145,0.00000057,-0.00000109,-0.00000087,0.00000018,-0.00
 000059,0.00000029,-0.00000154,0.00000072,0.00000119,0.00005329,0.00001
 817,0.00000781,-0.00005520,-0.00001291,0.00000203,-0.00004712,0.000012
 56,-0.00000538,-0.00000009,-0.00000443,0.00000479,0.00000265,-0.000006
 39,-0.00000111,0.00036437,-0.00004808,0.00005089,0.00077028,-0.0001371
 0,-0.00038079,0.00029014,-0.00013046,0.00003183,-0.00004516,0.00001169
 ,-0.00003306,0.00019462,0.00032628,0.00040177,-0.00063286,0.00068266,0
 .00051109,-0.01908217,0.00036477,-0.00695990,-0.29457606,0.00171347,-0
 .09486967,-0.00574958,0.00038744,-0.00172199,0.00001344,0.00019412,-0.
 00019806,0.00129065,0.00005314,0.00030332,0.00030379,-0.00027590,0.000
 15656,-0.00006742,-0.00009804,-0.00021695,0.00031231,-0.00046823,0.000
 52246,-0.00021221,0.00023874,-0.00007916,-0.00000936,-0.00004095,0.000
 03130,0.31638581,0.00000499,0.00001467,-0.00000137,0.00000128,-0.00000
 591,-0.00000012,-0.00000141,0.00000270,0.00000176,0.00000030,-0.000000
 08,-0.00000014,-0.00000156,-0.00000043,-0.00000049,0.00000005,-0.00000
 042,0.00000001,-0.00000143,0.00000065,-0.00000100,0.00000071,-0.000000
 72,-0.00000044,0.00000011,-0.00000040,0.00000016,-0.00000092,0.0000005
 2,0.00000083,0.00003388,0.00001010,0.00000459,-0.00003515,-0.00000716,
 0.00000418,-0.00002720,0.00001232,-0.00000565,-0.00000147,-0.00000362,
 0.00000273,-0.00000226,-0.00000331,-0.00000235,0.00023403,-0.00009813,
 0.00003437,0.00039881,0.00082271,0.00070842,0.00016144,0.00032359,0.00
 010900,0.00001021,-0.00005696,-0.00001003,-0.00097495,0.00090486,0.000
 26222,-0.02064341,-0.00082802,-0.00706136,-0.01041952,-0.00057207,-0.0
 0419398,0.00388195,-0.04988424,0.00161530,0.03080065,0.00100055,0.0111
 6588,0.00024241,0.00034351,0.00003467,0.00003039,-0.00222366,-0.003406
 63,0.00035098,-0.00053444,-0.00012323,0.00003041,0.00004465,-0.0004008
 7,-0.00022416,-0.00125898,-0.00026698,-0.00019357,0.00041064,0.0000554
 4,0.00001046,0.00002366,-0.00005488,-0.00316934,0.05119663,0.00000706,
 0.00002044,-0.00000245,0.00000100,-0.00000800,0.00000002,-0.00000204,0
 .00000370,0.00000225,0.00000040,-0.00000017,-0.00000020,-0.00000212,-0
 .00000056,-0.00000048,0.00000009,-0.00000055,-0.00000001,-0.00000178,0
 .00000076,-0.00000136,0.00000046,-0.00000075,-0.00000084,0.00000008,-0
 .00000042,0.00000026,-0.00000117,0.00000057,0.00000120,0.00003567,0.00
 001481,0.00000237,-0.00003780,-0.00000704,0.00000724,-0.00003705,0.000
 00819,-0.00001056,0.00000252,-0.00000481,0.00000499,0.00000060,-0.0000
 0423,-0.00000225,0.00028530,0.00002859,-0.00001462,0.00002231,0.001063
 90,0.00098191,0.00029070,0.00025403,-0.00005997,0.00007696,-0.00010573
 ,0.00000497,-0.00023979,0.00128423,0.00093909,-0.02732074,0.00035316,-
 0.01137021,0.02442621,-0.00080364,0.00993347,-0.09244031,0.00096375,-0
 .08385157,-0.00765383,-0.00001451,-0.00372682,0.00001083,0.00030853,-0
 .00026656,0.00145058,-0.00371905,-0.00500423,0.00040349,-0.00041442,0.
 00033679,0.00004801,0.00026706,0.00038254,0.00092429,-0.00154918,0.000
 70320,-0.00055411,0.00050592,0.00001041,0.00000127,-0.00006541,0.00002
 638,0.10249403,0.00193678,0.09174089,0.00004429,0.00000957,-0.00002521
 ,0.00004267,-0.00002438,0.00000659,-0.00000756,0.00001749,0.00000815,0
 .00000373,-0.00000130,0.00000067,-0.00001311,0.00000105,-0.00000199,0.
 00000465,-0.00000356,-0.00000195,-0.00002152,0.00000435,-0.00000781,0.
 00000420,-0.00000238,-0.00000459,0.00000322,-0.00000334,0.,-0.00000819
 ,0.00000660,0.00000818,0.00043909,0.00010006,0.00006167,-0.00015253,0.
 00004721,0.00001676,-0.00010578,0.00015600,0.00010651,0.00005050,-0.00
 007956,0.00001200,-0.00005802,-0.00000443,-0.00001079,-0.00051902,-0.0
 0107161,-0.00103535,-0.00000214,-0.00003816,0.00001559,0.00011555,-0.0
 0019115,-0.00028445,0.00008791,0.00001351,0.00035595,-0.00025868,0.000
 23202,-0.00004068,0.00004696,0.00014909,-0.00006700,0.00000732,0.00001
 067,0.00000507,0.00000649,-0.00000833,0.00003824,0.00000508,-0.0000309
 7,-0.00001362,0.00003834,-0.00009750,0.00003492,0.00045822,0.00054628,
 -0.00011125,-0.00012962,-0.00020799,-0.00001842,0.00253885,-0.00076768
 ,-0.00049417,-0.00021979,0.00030600,-0.00014962,0.00034811,-0.00009743
 ,0.00015535,-0.00000586,0.00000035,-0.00000233,-0.00001387,-0.00000304
 ,-0.00001315,0.37429068,-0.00012333,-0.00024569,0.00005045,-0.00004205
 ,0.00010812,-0.00001407,0.00002553,-0.00005315,-0.00002767,-0.00000699
 ,0.00000236,0.00000457,0.00003258,0.00000759,0.00000684,-0.00000187,0.
 00000823,-0.00000253,0.00003616,-0.00001498,0.00001998,-0.00000723,0.0
 0001224,0.00001345,-0.00000362,0.00000838,-0.00000371,0.00001909,-0.00
 001151,-0.00001959,-0.00072555,-0.00028136,-0.00005396,0.00056455,0.00
 020769,-0.00007930,0.00054912,-0.00025357,-0.00004531,-0.00005061,0.00
 014012,-0.00004720,0.00006073,0.00005522,0.00002074,-0.00279839,0.0016
 6967,0.00039014,-0.00032263,-0.00002151,-0.00009948,0.00007347,-0.0001
 0641,-0.00009633,0.00016208,-0.00004884,0.00015830,-0.00013613,0.00001
 713,-0.00002390,0.00033867,-0.00014557,0.00042696,0.00004287,0.0000028
 1,0.00012953,-0.00016553,0.00016273,-0.00007743,0.00003140,-0.00002525
 ,0.00002549,-0.00051125,-0.00115283,0.00082372,0.00282338,0.00010507,-
 0.00231544,-0.00015837,-0.00002388,-0.00004896,-0.00195024,-0.01044808
 ,-0.00386466,-0.00011585,0.00150035,-0.00075936,-0.00012743,-0.0010515
 3,0.00051184,-0.00003955,0.00009143,-0.00003817,-0.00011590,-0.0000777
 8,-0.00006226,-0.34741479,0.36089071,0.00005962,0.00005518,-0.00001846
 ,0.00001310,-0.00001589,0.00002379,-0.00000353,0.00001131,0.00000384,0
 .00000154,-0.00000116,0.00000093,-0.00000881,-0.00000194,-0.00000078,-
 0.00000150,-0.00000223,0.00000057,-0.00001656,0.00000848,-0.00000783,0
 .00000077,-0.00000224,-0.00000457,-0.00000263,-0.00000270,0.00000189,-
 0.00000504,0.00000278,0.00000831,-0.00001886,0.00009155,-0.00008968,0.
 00003285,0.00003800,0.00038078,-0.00012966,0.00014330,0.00017663,0.000
 09465,-0.00010858,0.00001119,-0.00007979,0.00000546,-0.00000808,-0.000
 85471,-0.00034255,-0.00124883,-0.00006042,-0.00002331,-0.00001637,0.00
 004946,0.00001365,-0.00002643,0.00005462,-0.00000951,0.00020418,-0.000
 01461,-0.00001354,-0.00020525,-0.00000644,0.00002561,0.00013362,0.0000
 0847,0.00000363,0.00002576,0.00001751,0.00001865,-0.00000679,0.0000061
 3,-0.00001391,-0.00000023,0.00001776,-0.00024250,0.00009863,0.00069832
 ,-0.00030030,-0.00062261,-0.00007456,-0.00004696,0.00003643,-0.0000400
 4,-0.00359082,0.00097245,-0.00038242,0.00025348,0.00003642,0.00025233,
 -0.00008812,0.00012934,-0.00002394,-0.00000789,0.00000488,-0.00001858,
 -0.00000398,0.00000132,0.08469162,-0.00077881,0.48269558,0.00040165,0.
 00015753,-0.00042068,0.00016523,-0.00013005,-0.00000591,-0.00003997,0.
 00007821,0.00003412,0.00000310,-0.00001119,-0.00001329,-0.00005999,-0.
 00000564,-0.00001452,0.00001548,-0.00001439,0.00000141,-0.00000986,0.0
 0018266,0.00000920,0.00013323,-0.00015638,-0.00005079,0.00000877,-0.00
 002348,0.00000184,-0.00009328,-0.00001066,0.00000355,0.00291523,0.0002
 4792,0.00071339,-0.00326957,-0.00341317,-0.00180905,-0.00196895,0.0002
 2681,-0.00566640,-0.00101550,-0.00053621,-0.00044721,0.00148466,-0.001
 87982,0.00093529,-0.00847882,-0.00193554,0.00117337,-0.00010458,-0.000
 01368,-0.00002882,0.00001415,0.00000682,0.00001270,0.00003516,-0.00001
 951,0.00002435,-0.00005213,-0.00007025,-0.00006413,0.00015084,-0.00001
 479,0.00015880,0.00004189,-0.00000276,0.00006677,-0.00011569,0.0000706
 3,-0.00003940,0.00005389,0.00001706,0.00001509,-0.00127885,-0.00069980
 ,0.00047166,0.00049659,0.00067683,-0.00017722,-0.00005261,0.00003068,-
 0.00001195,-0.00263525,0.00475507,0.00229143,0.00231912,-0.00028298,-0
 .00059272,-0.00270446,0.00014811,0.00297757,0.00006481,0.00017031,-0.0
 0010813,-0.00006187,-0.00001545,-0.00000971,0.00010073,0.00038780,0.00
 010696,0.33824220,0.00006130,0.00043997,0.00016854,0.00017616,-0.00021
 418,-0.00010601,-0.00007972,0.00012149,0.00009050,0.00001471,-0.000006
 18,-0.00001391,-0.00008408,-0.00001177,-0.00002819,0.00003560,-0.00001
 256,-0.00000192,-0.00009706,-0.00001494,-0.00004933,0.00002545,-0.0000
 1272,-0.00005254,0.00003702,-0.00001257,-0.00001257,-0.00004420,0.0000
 4226,0.00003274,0.00560020,-0.00005473,0.00222802,-0.00818532,-0.00494
 138,-0.00181371,-0.00219768,0.00116071,-0.00308055,-0.00067170,0.00004
 868,0.00007028,-0.00096881,-0.00079607,-0.00047684,-0.00026757,-0.0113
 3585,-0.00283817,0.00025372,0.00001541,0.00010311,-0.00001807,-0.00000
 530,-0.00001504,-0.00005009,0.00003749,-0.00004455,0.00002601,0.000102
 41,0.00007203,0.00004689,0.00018769,-0.00050436,-0.00005201,-0.0000026
 2,-0.00006771,0.00005882,-0.00009578,0.00005495,-0.00000995,0.00001960
 ,-0.00001475,0.00012723,0.00031912,-0.00050292,-0.00054125,-0.00144582
 ,0.00127738,0.00006963,-0.00002680,0.00000480,0.00586799,-0.00349336,-
 0.00306285,-0.00001028,-0.00063914,0.00070409,0.00063883,0.00200526,0.
 00049459,0.00001239,-0.00003335,0.00003827,0.00005633,0.00004155,0.000
 02627,-0.00004282,-0.00051952,-0.00012249,0.35386339,0.40183671,0.0004
 5083,0.00173929,-0.00092235,-0.00006247,-0.00061581,-0.00007365,-0.000
 16873,0.00024984,0.00014919,0.00002780,-0.00000615,-0.00001190,-0.0001
 4520,-0.00003822,-0.00003240,0.00000498,-0.00003731,0.00000328,-0.0000
 7107,0.00002626,-0.00006889,0.00002315,-0.00010289,-0.00015313,-0.0000
 0332,-0.00003491,0.00001460,-0.00006930,0.00003566,0.00006278,0.002349
 53,0.00062520,0.00064339,-0.00422113,-0.00233557,0.00110089,-0.0076596
 3,-0.00154362,-0.00569815,-0.00081757,-0.00031193,-0.00009816,0.001364
 19,-0.00125310,-0.00032592,0.00310348,-0.00602278,-0.01340980,0.000186
 72,0.00003529,0.00008426,-0.00002248,-0.00000384,-0.00001890,-0.000054
 50,0.00002122,-0.00003532,0.00012294,0.00013878,0.00011917,-0.00019163
 ,-0.00001043,-0.00041190,-0.00004776,-0.00000762,-0.00003224,0.0000975
 4,-0.00004967,-0.00002214,-0.00003520,-0.00001950,-0.00003889,0.003150
 81,0.00113338,-0.00129757,-0.00030665,-0.00055790,0.00092971,0.0000867
 9,-0.00007127,0.00002341,0.00455854,-0.00383111,-0.00109376,-0.0059542
 5,0.00177091,0.00076526,0.00874486,0.00104218,-0.00550327,-0.00018298,
 -0.00041579,0.00026828,0.00005774,0.00002973,0.00006681,-0.00003999,-0
 .00048874,-0.00009635,-0.07045302,-0.06365554,0.54959647,-0.00079236,0
 .00021652,-0.00000248,0.00053897,0.00006547,0.00048914,0.00001831,0.00
 011687,0.00004958,0.00002414,-0.00001461,-0.00000009,-0.00009369,-0.00
 000829,-0.00000989,0.00000339,-0.00002721,0.00000181,-0.00034948,0.000
 18957,-0.00012432,0.00002996,-0.00004647,-0.00005200,0.00001133,-0.000
 03492,0.00000799,-0.00008357,0.00005631,0.00013530,0.00142992,0.001180
 59,-0.00081375,-0.00117352,-0.00021577,0.00158567,-0.00150151,0.004602
 94,0.00424179,0.00061488,-0.00085242,0.00004105,-0.00118133,0.00024793
 ,-0.00010124,-0.00770320,0.00131054,-0.00141503,-0.00006859,-0.0000028
 1,0.00000277,0.00002548,-0.00000617,0.00000273,0.00003826,-0.00000641,
 0.00001556,-0.00008241,-0.00009497,-0.00003391,0.00052778,-0.00031358,
 -0.00029653,0.00003623,0.00001516,0.00004747,-0.00037279,0.00012666,-0
 .00007286,0.00002747,-0.00000073,0.00003431,-0.00062897,-0.00054845,0.
 00066660,-0.00044691,0.00011097,-0.00013877,-0.00006709,0.00004519,-0.
 00002948,-0.00138155,-0.00230852,-0.00544166,0.00147468,0.00113446,-0.
 00076626,-0.00130821,-0.00160715,-0.00036099,0.00003384,0.00012385,-0.
 00007848,-0.00006735,-0.00008298,-0.00010483,-0.00116559,0.00398107,-0
 .00275571,0.00068190,0.00020873,-0.00002630,0.01424913,-0.00109560,-0.
 00185789,-0.00001958,0.00010393,0.00056546,0.00004932,0.00014833,-0.00
 023051,-0.00015264,-0.00002529,0.00001030,0.00002048,0.00014015,0.0000
 4092,0.00003459,0.00000461,0.00003928,-0.00000573,0.00009469,-0.000055
 36,0.00008021,-0.00002298,0.00007212,0.00008403,0.00001032,0.00003441,
 -0.00002293,0.00008528,-0.00002478,-0.00006412,-0.00212482,-0.00102345
 ,-0.00042759,0.00296388,0.00136108,-0.00140028,0.00646259,-0.00561459,
 -0.00502152,-0.00094099,0.00110890,-0.00046131,0.00156534,-0.00000798,
 0.00017419,0.00227704,-0.01329130,-0.01186166,-0.00015915,-0.00002342,
 -0.00006177,0.00000885,0.00001675,0.00003857,0.00004019,-0.00002219,0.
 00000750,-0.00011923,-0.00014955,-0.00011004,0.00027622,-0.00001485,0.
 00027427,0.00003718,0.00001045,0.00003631,-0.00015198,0.00006952,-0.00
 001328,0.00003431,0.00001875,0.00003887,-0.00240064,-0.00073100,0.0017
 4849,0.00041486,0.00046382,-0.00081044,-0.00007347,0.00008403,-0.00002
 062,-0.00372163,0.00148565,-0.00219295,0.00595809,-0.00133883,-0.00135
 563,-0.00756455,-0.00385196,-0.00072317,0.00012339,0.00034318,-0.00028
 500,-0.00006040,-0.00003700,-0.00006805,0.00468984,-0.00554698,0.00549
 945,0.00013004,0.00108443,0.00059640,-0.00515891,0.02446170,-0.0007185
 6,-0.00151641,0.00011790,-0.00015241,0.00048491,0.00011141,0.00014078,
 -0.00024293,-0.00017429,-0.00002422,0.00001443,0.00002780,0.00015395,0
 .00003094,0.00004393,-0.00002366,0.00003877,0.00000106,0.00015501,-0.0
 0004888,0.00008817,-0.00003595,0.00006051,0.00006186,-0.00002266,0.000
 03723,-0.00000141,0.00008707,-0.00005341,-0.00007334,-0.00627861,-0.00
 120663,-0.00225301,0.00830442,0.00117910,-0.00413974,0.00581292,-0.004
 43529,-0.00140207,0.00008514,-0.00001142,-0.00047302,0.00082519,-0.000
 00550,0.00053968,-0.00157306,-0.01260807,-0.02316424,-0.00032597,-0.00
 002387,-0.00011598,0.00002556,0.00001120,0.00002513,0.00007772,-0.0000
 5451,0.00006516,-0.00010066,-0.00016307,-0.00013544,0.00009053,-0.0001
 4243,0.00058980,0.00005000,0.00001766,0.00010960,-0.00015170,0.0001309
 6,-0.00003560,0.00003133,-0.00001033,0.00003443,-0.00191012,-0.0008940
 1,0.00148245,0.00128772,0.00083871,-0.00198045,-0.00011351,0.00006423,
 -0.00001535,-0.00747084,-0.00187659,-0.00728806,0.00386174,-0.00050042
 ,-0.00132016,-0.00532105,-0.00330411,0.00048646,0.00007829,0.00025268,
 -0.00022990,-0.00009755,-0.00006356,-0.00005278,-0.00250982,0.00484315
 ,-0.00136942,-0.00015121,0.00046377,0.00153918,0.00405055,0.01829512,0
 .04081229,0.00003819,0.00026670,-0.00019410,-0.00008919,-0.00008322,-0
 .00001295,-0.00002338,0.00002002,0.00001703,0.00000603,0.00000387,0.00
 000428,-0.00000716,-0.00000588,0.00000057,-0.00000911,-0.00000259,0.00
 000046,-0.00000050,-0.00005722,-0.00001617,0.00001036,0.00005857,-0.00
 002393,-0.00002112,-0.00000576,0.00000767,0.00002039,0.00000622,0.0000
 1760,-0.00140654,-0.00033978,-0.00058438,0.00024056,0.00039517,0.00109
 858,-0.00093087,-0.00051989,-0.00030584,-0.00000659,0.00001806,-0.0000
 0162,0.00046543,0.00011449,-0.00029657,0.00014180,0.00171595,0.0018128
 5,0.00004442,-0.00000007,0.00001160,-0.00000342,-0.00000199,-0.0000050
 8,-0.00001008,0.00000776,-0.00000714,0.00000782,0.00001976,0.00001385,
 -0.00001912,0.00003263,-0.00006990,-0.00001500,0.00000300,-0.00002534,
 0.00002070,-0.00002255,0.00003338,-0.00000751,0.00000401,-0.00000446,0
 .00008075,0.00009034,-0.00011890,-0.00017623,-0.00024305,0.00016471,0.
 00001424,-0.00000604,0.00000127,0.00046774,-0.00002473,-0.00013270,0.0
 0001378,-0.00012220,0.00011443,0.00022722,0.00021388,0.00014882,0.0000
 0173,-0.00001134,0.00000727,0.00001733,0.00000929,-0.00000008,-0.00001
 246,-0.00010028,-0.00002014,-0.07327246,-0.08349454,0.12137168,-0.0000
 2145,-0.00003747,-0.00000923,0.08451472,0.00022180,0.00044410,-0.00002
 115,-0.00014941,-0.00009714,0.00005130,-0.00001019,0.00001629,0.000000
 79,-0.00000070,-0.00000171,0.00000107,-0.00000154,-0.00000650,0.000003
 99,-0.00001869,-0.00000524,0.00000195,0.00002973,0.00004722,0.00000700
 ,-0.00000644,-0.00002271,-0.00001617,-0.00001894,-0.00000064,0.0000148
 1,-0.00001021,-0.00002055,-0.00000233,-0.00233900,-0.00002627,-0.00082
 173,0.00128659,0.00029434,0.00210940,-0.00074387,-0.00015839,-0.000278
 74,-0.00000905,-0.00007839,-0.00001485,0.00029437,-0.00011202,0.000339
 24,0.00155625,0.00373488,-0.00084020,0.00000782,0.00000317,0.00000444,
 -0.00000222,-0.00000111,-0.00000236,-0.00000360,-0.00000018,-0.0000032
 9,0.00001904,0.00001566,0.00001176,-0.00003986,-0.00002066,-0.00001539
 ,-0.00000180,0.00000044,-0.00000246,0.00000876,0.00000057,-0.00000955,
 -0.00000638,-0.00000783,-0.00000436,0.00056054,0.00015657,-0.00020091,
 -0.00005648,0.00007540,0.00005085,0.00000889,-0.00000992,0.00000373,0.
 00035553,-0.00077014,0.00005875,-0.00108008,0.00038509,0.00016665,0.00
 142179,0.00027381,-0.00091565,-0.00003551,-0.00007081,0.00004985,0.000
 00747,0.00000075,0.00000717,-0.00000372,-0.00004086,-0.00000403,-0.085
 79211,-0.10093276,0.13906931,-0.00009052,0.00004317,0.00033039,0.09164
 112,0.10809352,-0.00009974,0.00008244,-0.00009274,-0.00014178,0.000039
 20,0.00002451,0.00000891,-0.00003643,-0.00001622,-0.00000028,0.0000060
 3,0.00000677,0.00002565,0.00000035,0.00000983,-0.00001702,0.00000382,0
 .00000088,0.00000091,-0.00006046,-0.00001445,-0.00000923,0.00005087,0.
 00001359,-0.00001423,0.00001371,0.00000803,0.00003642,-0.00000393,-0.0
 0000480,-0.00243415,-0.00036999,-0.00079085,0.00167917,0.00097440,0.00
 154515,-0.00043045,-0.00034492,0.00010465,0.00008649,0.00005269,-0.000
 00381,-0.00031354,0.00022856,-0.00069228,0.00086493,0.00128200,-0.0034
 0501,-0.00003826,-0.00000035,-0.00001410,0.00000246,0.00000189,0.00000
 221,0.00001154,-0.00000556,0.00000709,-0.00000443,-0.00001574,-0.00000
 987,0.00001278,-0.00003146,0.00006670,0.00001498,-0.00000353,0.0000205
 1,-0.00001404,0.00000783,-0.00001493,0.00000980,0.00000245,0.00000095,
 0.00002821,-0.00009353,0.00005284,0.00016371,0.00016385,-0.00019030,-0
 .00001116,0.00000535,-0.00000111,-0.00030747,0.00013650,0.00026764,0.0
 0002149,0.00024714,-0.00022682,0.00032058,-0.00007670,-0.00002161,-0.0
 0000851,-0.00000142,0.00000277,-0.00001410,-0.00000425,-0.00000038,-0.
 00000703,0.00010117,0.00000891,0.15898529,0.17550003,-0.44194897,-0.00
 005766,0.00013932,0.00037721,-0.15272160,-0.17025720,0.43500821,-0.000
 00737,-0.00002428,0.00000098,-0.00000284,0.00000929,0.00000167,0.00000
 242,-0.00000443,-0.00000349,-0.00000013,0.00000018,-0.00000024,0.00000
 296,0.00000049,0.00000077,-0.00000062,0.00000069,0.00000039,0.00000274
 ,-0.00000093,0.00000149,-0.00000115,0.00000126,0.00000073,0.00000040,0
 .00000025,0.00000003,0.00000144,-0.00000102,-0.00000169,-0.00005183,-0
 .00001354,-0.00001905,0.00005488,0.00000350,0.00000252,0.00004550,-0.0
 0002217,0.00000209,0.00000166,0.00000595,-0.00000483,0.00000172,0.0000
 0468,0.00000267,-0.00037648,0.00024730,-0.00006329,-0.00004210,0.00000
 173,-0.00001558,-0.00001750,0.00006768,0.00007330,0.00000575,-0.000014
 18,-0.00002699,0.00002207,-0.00004241,-0.00004082,0.00004113,-0.000045
 83,0.00008170,0.00000577,-0.00000085,0.00001787,-0.00002458,0.00002629
 ,-0.00002333,0.00000421,0.00000329,0.00000761,-0.00005092,-0.00013486,
 0.00009153,0.00033890,-0.00006553,-0.00029616,-0.00000582,0.00003219,0
 .00000359,-0.00054503,-0.00197086,-0.00030726,-0.00005036,0.00015273,-
 0.00006347,-0.00001017,-0.00009638,0.00005707,-0.00000720,0.00000911,-
 0.00000436,-0.00001333,-0.00000973,-0.00000381,-0.24038451,0.24858960,
 0.08563893,0.00004768,-0.00006116,-0.00005251,0.00015552,0.00014403,-0
 .00012159,-0.00001418,-0.00000372,0.00001146,0.25379503,0.00000201,-0.
 00000154,-0.00000506,0.00000304,-0.00000266,0.00000144,-0.00000062,0.0
 0000110,-0.00000047,0.00000117,-0.00000013,-0.00000031,-0.00000086,0.0
 0000017,0.00000029,0.00000031,-0.00000023,0.00000026,-0.00000078,-0.00
 000063,-0.00000083,-0.00000008,-0.00000002,-0.00000074,0.00000070,-0.0
 0000057,0.00000003,-0.00000044,0.00000051,0.00000076,0.00003776,0.0000
 0538,0.00000282,-0.00003725,0.00002628,0.00000383,-0.00001291,0.000005
 37,0.00001294,0.00000588,-0.00000449,0.00000242,-0.00000456,-0.0000014
 2,-0.00000067,-0.00004239,0.00004674,-0.00004596,-0.00000659,0.0000148
 9,-0.00000639,-0.00002784,0.00006661,0.00009861,-0.00002876,-0.0000075
 9,-0.00011014,0.00008465,-0.00007206,0.00000184,-0.00001856,-0.0000518
 5,0.00003493,-0.00000172,-0.00000273,0.00000510,0.00000359,0.00000628,
 -0.00001599,-0.00000122,0.00000880,0.00000481,0.00000743,0.00001267,-0
 .00001528,0.00005178,-0.00017750,-0.00012130,0.00003642,0.00006958,0.0
 0000952,-0.00049080,-0.00038143,-0.00023221,-0.00000806,-0.00006057,0.
 00008285,-0.00003105,0.00004117,-0.00001599,-0.00000359,-0.00000493,0.
 00000143,0.00000073,0.00000150,0.00000547,0.25469569,-0.26927346,-0.10
 376528,0.00000590,0.00000037,0.00000396,0.00007597,-0.00000336,0.00033
 186,-0.00000328,0.00000033,0.00000053,-0.26430868,0.28135982,0.0000060
 1,0.00000561,0.00000915,0.00000489,-0.00000073,-0.00000055,-0.00000019
 ,0.00000138,0.00000133,0.00000023,0.,-0.00000053,-0.00000026,-0.000000
 44,-0.00000028,-0.00000031,0.00000002,0.00000027,-0.00000173,0.0000022
 7,-0.00000047,-0.00000047,-0.00000032,0.00000039,0.00000013,-0.0000005
 7,-0.00000030,-0.00000082,0.00000035,0.00000048,0.00000767,-0.00000415
 ,-0.00003299,0.00001182,-0.00004091,0.00002692,-0.00000498,0.00000443,
 0.00000773,0.00000935,-0.00002075,-0.00000378,-0.00000363,0.00000166,0
 .00000188,-0.00015365,-0.00001771,-0.00020517,-0.00001832,0.00000592,-
 0.00000833,-0.00000064,-0.00000223,0.00002678,0.00001199,-0.00000967,-
 0.00004138,-0.00000030,0.00000007,0.00002938,0.00002598,-0.00001450,0.
 00003221,0.00000269,-0.00000167,0.00000643,-0.00000545,0.00000965,-0.0
 0000660,0.,0.00000188,0.00000226,0.00000437,-0.00006318,0.00003166,0.0
 0014203,-0.00013614,-0.00012464,0.00000435,0.00001986,-0.00000613,-0.0
 0032237,-0.00043256,0.00026352,-0.00011648,0.00005734,-0.00001450,0.00
 005163,-0.00001637,0.00002442,-0.00000500,0.00000083,0.00000147,-0.000
 00507,-0.00000542,-0.00000093,0.12452924,-0.14306187,-0.10382333,0.000
 02390,-0.00002591,-0.00001443,-0.00036605,0.00104754,-0.00082467,-0.00
 000229,0.00000014,0.00000310,-0.09776097,0.11313822,0.09176377,-0.0000
 5588,-0.00003287,0.00001818,-0.00003504,0.00002303,-0.00000592,0.00000
 949,-0.00001875,-0.00000732,-0.00000403,0.00000137,-0.00000032,0.00001
 143,-0.00000072,0.00000146,-0.00000340,0.00000386,0.00000146,0.0000206
 1,-0.00000511,0.00000798,-0.00000264,0.00000225,0.00000414,-0.00000307
 ,0.00000274,-0.00000162,0.00000745,-0.00000576,-0.00000734,-0.00032608
 ,-0.00008411,-0.00000614,0.00027632,0.00004614,-0.00015631,0.00014469,
 -0.00013005,-0.00010551,-0.00006544,0.00009329,-0.00001402,0.00005721,
 0.00000269,0.00000846,0.00071998,0.00062358,0.00114996,0.00003514,0.00
 000222,0.00000646,-0.00002828,0.00002999,0.00002162,-0.00003748,0.0000
 0907,-0.00003505,0.00001193,-0.00004034,-0.00002616,-0.00006298,0.0000
 1282,-0.00002884,-0.00000524,-0.00000192,-0.00001590,0.00002850,-0.000
 02403,0.00001088,-0.00000292,0.00000824,-0.00000295,-0.00005790,0.0001
 4865,-0.00004570,-0.00045180,-0.00014963,0.00014811,0.00002997,0.00001
 328,0.00001271,-0.00015941,0.00085896,0.00040255,0.00043636,-0.0003383
 1,0.00014644,-0.00042239,0.00002934,-0.00012905,0.00000875,0.00000008,
 -0.00000745,0.00001577,0.00001374,0.00001187,-0.12988219,0.09622340,-0
 .16622022,-0.00008978,0.00006089,0.00003226,-0.00144081,-0.00223336,0.
 00017183,0.00001513,-0.00000003,0.00000382,-0.01439340,0.00871570,-0.0
 2707972,0.14621132,0.00014246,0.00021668,-0.00004156,0.00006835,-0.000
 09164,0.00002992,-0.00002384,0.00005452,0.00003157,0.00000579,-0.00000
 271,-0.00000359,-0.00003447,-0.00000780,-0.00000788,0.00000257,-0.0000
 0879,0.00000265,-0.00004975,0.00002225,-0.00002399,0.00000755,-0.00001
 238,-0.00001389,0.00000309,-0.00000910,0.00000354,-0.00002153,0.000013
 70,0.00002500,0.00081712,0.00032064,0.00000762,-0.00073861,-0.00019292
 ,0.00031305,-0.00051649,0.00034245,0.00018096,0.00013777,-0.00023767,0
 .00004601,-0.00012982,-0.00003185,-0.00002421,0.00070188,-0.00270342,-
 0.00216115,0.00009983,-0.00000538,0.00003202,0.00000370,-0.00000346,-0
 .00003294,-0.00000823,0.00001231,0.00005761,-0.00000033,0.00006093,-0.
 00003024,-0.00014169,0.00013536,-0.00010688,-0.00001490,0.00000212,-0.
 00003051,0.00010323,-0.00006309,0.00003739,-0.00001021,-0.00000045,-0.
 00001444,0.00035611,0.00034348,-0.00034801,-0.00047253,-0.00031431,0.0
 0036357,0.00001425,-0.00005353,0.00002343,0.00075988,-0.00041126,0.001
 08308,-0.00057583,-0.00043516,0.00041531,0.00056508,0.00050084,-0.0000
 9242,-0.00001021,-0.00006192,0.00003301,0.00003440,0.00003174,0.000035
 91,0.08932033,-0.07737576,0.10189010,-0.00002825,0.00016307,0.00018920
 ,-0.00173749,0.00271807,-0.00127458,0.00002888,0.00001356,-0.00005382,
 0.01533055,-0.01071422,0.02865117,-0.10130410,0.08748481,-0.00008713,-
 0.00011052,0.00001401,-0.00002292,0.00003556,-0.00002405,0.00000844,-0
 .00002340,-0.00001196,-0.00000144,0.00000147,0.00000064,0.00001381,0.0
 0000413,0.00000292,0.00000203,0.00000370,-0.00000111,0.00002272,-0.000
 01238,0.00001162,-0.00000217,0.00000521,0.00000684,0.00000156,0.000003
 52,-0.00000267,0.00000883,-0.00000475,-0.00001191,-0.00012913,-0.00013
 269,0.00012355,0.00016097,0.00010773,-0.00022753,0.00025255,-0.0002190
 9,-0.00024577,-0.00012842,0.00016135,-0.00002591,0.00011361,0.00000093
 ,0.00000627,0.00082733,-0.00001771,0.00156442,0.00003889,0.00000514,0.
 00001208,-0.00002311,0.00000695,0.00002984,-0.00000924,0.00000486,-0.0
 0004625,0.00001239,-0.00000588,0.00002118,0.00000791,0.00000272,-0.000
 06745,-0.00000256,0.00000134,-0.00001733,-0.00000431,-0.00001273,0.000
 00907,-0.00000127,0.00000709,0.00000039,-0.00010620,0.00009107,0.00001
 298,-0.00035568,-0.00002671,0.00031409,0.00002531,0.00001964,0.0000011
 8,-0.00010471,0.00076922,0.00023689,0.00045740,-0.00022166,0.00002700,
 -0.00044418,-0.00005693,-0.00010071,0.00001636,0.00001555,-0.00001432,
 0.00000999,0.00000379,-0.00000201,-0.20555651,0.13921755,-0.37561507,-
 0.00005459,0.00008472,0.00004123,0.00037461,-0.00257745,-0.00200817,0.
 00000716,-0.00000553,0.00000172,0.01200511,-0.00936383,0.01310289,0.19
 424468,-0.12562335,0.36507342,-0.00006528,-0.00011233,0.00003094,-0.00
 001399,0.00004848,0.00001326,0.00001096,-0.00002275,-0.00001271,-0.000
 00230,0.00000230,0.00000207,0.00001270,0.00000116,0.00000404,-0.000003
 95,0.00000417,-0.00000036,0.00000010,-0.00000188,0.00000455,-0.0000057
 3,-0.00000189,0.00000972,0.00000069,0.00000546,-0.00000036,0.00000686,
 -0.00000635,-0.00000519,-0.00050699,0.00000373,-0.00019093,0.00101081,
 0.00045318,0.00003669,0.00031135,0.00004724,-0.00011273,-0.00001431,-0
 .00004326,-0.00004961,-0.00038381,-0.00027378,-0.00021206,0.00112736,0
 .00001571,-0.00214285,-0.00001171,-0.00000204,-0.00001363,0.00000021,-
 0.00000470,-0.00000201,-0.00000387,-0.00000025,0.00000100,0.00001467,0
 .00000528,0.00000111,-0.00007708,-0.00001790,0.00005879,-0.00002780,0.
 00001942,-0.00004619,0.00002949,0.00002315,0.00003971,-0.00001287,-0.0
 0003748,0.00000133,0.00030421,0.00020146,-0.00008476,-0.00012820,0.000
 13505,-0.00011278,0.00000491,-0.00000608,0.00000437,-0.00051136,-0.000
 24214,0.00037967,-0.00111936,0.00021548,0.00098180,-0.00006210,-0.0006
 4273,-0.00053944,-0.00001083,-0.00004581,0.00002969,0.00002019,-0.0000
 1213,-0.00001353,-0.00001539,-0.00003040,-0.00001049,-0.25061187,-0.26
 606632,-0.05462453,-0.00007130,-0.00012878,-0.00005994,-0.00973450,-0.
 00869110,-0.00739935,-0.00000307,-0.00000051,-0.00000106,0.00001197,-0
 .00000874,0.00000656,0.26026470,-0.00018570,-0.00023569,0.00001252,-0.
 00001179,0.00007483,-0.00000861,0.00001683,-0.00003686,-0.00001136,-0.
 00000157,0.00000472,0.00000217,0.00001953,0.00000579,0.00000342,0.0000
 0039,0.00000461,-0.00000142,0.00000542,-0.00004143,-0.00000321,-0.0000
 1579,0.00004319,0.00001011,-0.00000271,0.00000217,-0.00000251,0.000026
 09,0.00000590,-0.00000333,-0.00017753,-0.00037022,0.00006906,-0.000209
 03,0.00005900,-0.00026580,0.00038852,-0.00004349,0.00065210,0.00010571
 ,0.00011930,0.00008088,-0.00044076,0.00037984,-0.00042162,-0.00149626,
 -0.00242529,-0.00181994,-0.00006160,-0.00000167,-0.00001518,0.00000670
 ,0.00000224,0.00000744,0.00002074,-0.00001128,0.00001454,-0.00002948,-
 0.00003685,-0.00003550,0.00010340,-0.00002709,0.00009770,0.00004222,-0
 .00002450,0.00007013,-0.00000714,0.00000212,-0.00009025,0.00000573,0.0
 0001087,0.00001574,-0.00054960,-0.00036041,0.00025521,0.00042490,0.000
 15347,-0.00023561,-0.00002784,0.00001771,-0.00000685,-0.00012155,0.000
 87917,-0.00009369,0.00121556,-0.00003914,-0.00077701,-0.00080824,-0.00
 002594,0.00100412,0.00001942,0.00008082,-0.00004176,-0.00003831,-0.000
 01658,0.00000270,0.00001454,0.00020893,0.00004025,-0.26307109,-0.28385
 929,-0.06462558,0.00006707,0.00023414,0.00021424,-0.01038653,-0.011355
 60,-0.00745959,0.00002689,0.00000208,0.00000629,-0.00001770,-0.0000679
 8,-0.00001243,0.27373558,0.29884989,0.00010984,0.00014357,-0.00005789,
 0.00000576,-0.00005689,-0.00000793,-0.00002016,0.00002912,0.00001812,0
 .00000326,-0.00000131,-0.00000288,-0.00001868,-0.00000432,-0.00000403,
 0.00000268,-0.00000407,-0.00000060,-0.00001171,0.00000597,-0.00001132,
 0.00000954,-0.00001006,-0.00000461,0.00000110,-0.00000228,0.00000068,-
 0.00001172,0.00000547,0.00000924,0.00056074,0.00015123,0.00023435,-0.0
 0087559,-0.00069550,0.00026369,-0.00075505,0.00008967,-0.00127592,-0.0
 0029877,-0.00004716,-0.00005831,0.00008510,-0.00049040,0.00000831,-0.0
 0392783,-0.00094008,0.00194994,0.00000969,-0.00000729,0.00000601,0.000
 00404,0.00000153,0.00000435,0.00001158,0.00000469,-0.00000078,-0.00005
 115,-0.00002882,-0.00002642,0.00017639,0.00007493,-0.00002762,0.000031
 81,-0.00000758,0.00001298,-0.00000738,-0.00005359,0.00000586,0.0000333
 2,0.00003754,0.00001811,-0.00119430,-0.00058714,0.00036440,0.00002937,
 -0.00015444,0.00020610,-0.00001655,0.00002529,-0.00001170,0.00069894,0
 .00028282,0.00017978,0.00314213,-0.00077081,-0.00160055,-0.00140234,0.
 00188116,0.00157561,0.00005574,0.00016676,-0.00007947,-0.00002300,0.00
 000724,-0.00001505,0.00001280,0.00006386,0.00000902,-0.08970544,-0.103
 54798,-0.08340464,0.00017238,0.00029113,0.00023775,0.02952997,0.031501
 85,0.00996917,0.00000661,-0.00000008,0.00000259,-0.00000522,-0.0000083
 6,0.00000099,0.06411134,0.07312254,0.07138720,-0.00670767,0.02821573,-
 0.02038744,-0.05044105,-0.01163619,0.01075583,-0.00489172,-0.02428317,
 0.01814810,0.00095514,0.00074488,-0.00029989,0.00112288,0.00063669,0.0
 0051588,-0.00429694,-0.00351811,-0.00191390,-0.00033607,-0.00333043,0.
 00292475,0.00021359,0.00046578,-0.00020402,0.00072328,0.00030865,0.001
 08181,0.00009820,-0.00039499,0.00012334,-0.00468646,0.00003801,0.00548
 082,-0.00173452,0.00087754,-0.00335016,0.00241472,0.00043570,-0.000484
 25,-0.00103949,0.00001422,0.00059433,-0.00068614,-0.00006296,-0.000643
 63,0.00017406,0.00049378,-0.00031292,0.00000033,0.00000020,0.00000009,
 -0.00000003,-0.00000017,-0.00000014,-0.00000017,0.00000009,-0.00000017
 ,0.00000077,0.00000088,0.00000056,-0.00000202,-0.00000151,-0.00000034,
 -0.00000015,-0.00000002,-0.00000004,0.00000020,0.00000006,-0.00000055,
 -0.00000021,-0.00000035,0.,0.00001807,0.00000436,-0.00001038,-0.000001
 68,0.00000055,-0.00000116,0.00000033,-0.00000043,0.00000002,0.00001706
 ,-0.00003305,0.00002140,-0.00003584,0.00001548,0.00000551,0.00004786,0
 .00000104,-0.00000309,-0.00000164,-0.00000223,0.00000121,0.00000019,0.
 00000007,0.00000032,-0.00000724,0.00000245,0.00000237,-0.00000966,-0.0
 0005894,0.00002671,-0.00005785,-0.00003607,0.00005835,0.00002542,0.000
 05080,0.00002914,-0.00000023,-0.00000024,-0.00000180,0.00000641,-0.000
 00794,-0.00000090,0.00000488,-0.00000836,0.00000027,0.06707141,0.00192
 748,-0.01795258,0.01339773,-0.00894995,-0.20390125,0.13196406,-0.00386
 353,-0.01670694,0.01219513,0.00057803,0.00025813,-0.00024967,0.0002954
 0,0.00136168,-0.00020236,-0.00328939,-0.00098872,-0.00170091,0.0012055
 5,0.01164819,-0.01116945,-0.00016096,0.00058386,0.00089860,0.00042940,
 -0.00020852,-0.00349242,-0.00024406,0.00079392,0.00078420,0.00163890,0
 .00086072,-0.00393055,0.00139758,-0.00041832,0.00174293,-0.00299167,0.
 00198432,-0.00082779,0.00065214,0.00039767,-0.00023494,0.00057044,0.00
 020562,0.00018321,-0.00009582,-0.00034575,0.00022445,0.00000133,0.,0.0
 0000041,-0.00000012,0.,0.00000008,-0.00000008,0.00000009,-0.00000026,-
 0.00000034,0.00000033,0.00000030,0.00000100,0.00000189,-0.00000182,0.0
 0000005,0.00000007,-0.00000038,0.00000042,-0.00000078,0.00000029,-0.00
 000025,0.00000014,-0.00000003,-0.00000142,0.00000305,-0.00000101,-0.00
 000236,-0.00000438,0.00000854,0.00000030,-0.00000011,0.00000004,0.0000
 1440,0.00001673,-0.00001307,0.00000401,-0.00001050,0.00000341,-0.00000
 824,0.00000730,-0.00000263,0.00000090,-0.00000014,0.00000036,0.0000002
 1,0.00000020,0.00000026,0.00000884,-0.00000561,-0.00000117,0.00003320,
 0.00004748,-0.00000510,0.00007027,0.00001645,-0.00004126,-0.00001816,-
 0.00003729,-0.00003023,-0.00000093,0.,0.00000105,-0.00000602,0.0000101
 8,-0.00000149,-0.00000594,0.00000302,0.00000125,0.01157078,0.22236728,
 -0.00021230,-0.00131669,0.00161206,0.01003669,0.13164636,-0.16562008,-
 0.00153452,-0.00847754,0.00676663,0.00058040,0.00024547,0.00066413,0.0
 0070361,0.00027888,0.00026245,-0.00187490,-0.00137837,0.00041952,0.002
 72577,0.02361866,-0.02486659,-0.00075486,-0.00006668,0.00116287,0.0007
 3361,-0.00330431,-0.00542223,0.00021105,-0.00002918,0.00158634,0.00150
 401,-0.00035612,0.00047448,-0.00000863,-0.00026788,0.00039622,0.000921
 48,-0.00098311,0.00086041,-0.00003046,-0.00004446,0.00001768,-0.000618
 38,0.00014185,-0.00036586,-0.00019299,0.00006727,-0.00005887,0.0000015
 6,0.00000017,0.00000064,-0.00000027,0.,-0.00000017,-0.00000058,0.00000
 009,-0.00000032,0.00000079,0.00000104,0.00000072,-0.00000121,0.0000003
 1,-0.00000343,-0.00000029,-0.00000003,-0.00000050,0.00000112,-0.000000
 83,-0.00000008,-0.00000069,-0.00000020,-0.00000015,0.00001148,0.000005
 20,-0.00000687,-0.00000273,-0.00000270,0.00000761,0.00000060,-0.000000
 47,0.00000013,0.00001365,-0.00000727,0.00000615,-0.00001986,0.00000143
 ,0.00000724,0.00001922,0.00000012,-0.00000203,-0.00000081,-0.00000129,
 0.00000077,0.00000044,0.00000039,0.00000038,0.00000042,-0.00000608,0.0
 0000171,0.00000413,0.00001254,0.00004262,0.00000197,-0.00004373,-0.000
 04125,0.00001149,0.00000629,0.00000410,-0.00000011,-0.00000013,0.00000
 056,-0.00000142,0.00000636,-0.00000329,-0.00000267,-0.00000319,0.00000
 482,-0.01143463,-0.13983014,0.18168833,-0.04570907,-0.00323456,-0.0016
 9636,-0.00261050,0.01463532,0.02680753,0.00116041,0.00061458,0.0018584
 5,-0.00067354,-0.00024718,-0.00094697,0.00041592,-0.00005396,-0.000187
 98,-0.00006947,-0.00013119,-0.00008601,-0.00530836,0.00321720,-0.00119
 974,0.00023744,-0.00003907,-0.00028273,0.00004831,-0.00024033,-0.00017
 877,-0.00025718,0.00073113,0.00167216,-0.00049514,-0.00323076,-0.00943
 360,-0.00088279,0.00207488,0.00045945,-0.00584631,-0.02118709,-0.02487
 664,0.00173529,0.00053103,-0.00063165,-0.00432699,-0.00212129,0.000938
 83,0.00059354,-0.00079259,-0.00065012,0.00000101,0.00000060,0.00000006
 ,-0.00000011,0.00000020,0.00000088,-0.00000016,-0.00000006,-0.00000024
 ,0.00000102,0.00000182,-0.00000014,-0.00000983,0.00000609,0.00000849,-
 0.00000129,-0.00000100,-0.00000082,0.00000627,-0.00000253,0.00000145,0
 .00000061,0.00000064,0.00000035,-0.00000674,0.00000660,-0.00000360,-0.
 00000632,-0.00000533,-0.00000353,0.00000100,-0.00000055,0.00000070,-0.
 00000422,0.00004452,0.00004258,-0.00000436,-0.00004236,0.00000478,-0.0
 0000383,0.00006129,0.00002694,-0.00000036,-0.00000079,0.00000023,0.000
 00078,0.00000167,0.00000210,0.00004556,-0.00006685,0.00005520,-0.00019
 441,-0.00000797,-0.00025526,0.00047280,0.00009561,0.00028810,-0.000013
 01,-0.00000675,0.00001930,-0.00000307,-0.00000143,0.00001375,-0.000040
 42,0.00013530,-0.00008202,0.00000339,0.00002887,-0.00003413,0.00113361
 ,-0.00041330,-0.00060130,0.06115206,-0.00528415,-0.12447578,-0.1113626
 3,0.00172506,-0.00792754,-0.01594856,-0.00174562,0.00127213,0.00023090
 ,0.00037892,0.00035160,0.00029798,-0.00035903,-0.00020597,0.00016983,0
 .00014881,0.00004301,0.00004914,0.00261329,-0.00097261,0.00120370,-0.0
 0017096,0.00001970,0.00016063,0.00008335,0.00006798,-0.00016714,0.0001
 5822,-0.00023796,-0.00088191,-0.00117455,0.01905197,0.01933662,0.00484
 533,-0.00479314,-0.00013839,-0.00650375,-0.01894329,-0.02087038,0.0005
 5420,0.00048884,-0.00121480,-0.00423795,-0.00153474,0.00080788,0.00025
 095,-0.00074623,0.00047437,-0.00000098,-0.00000024,-0.00000031,-0.0000
 0030,0.00000029,0.00000049,0.00000096,-0.00000058,0.00000050,-0.000002
 32,-0.00000134,-0.00000209,0.00000403,0.00000471,0.00000254,0.00000093
 ,0.00000029,0.00000024,-0.00000058,0.00000070,0.00000052,0.00000039,0.
 00000020,0.00000045,-0.00004479,-0.00001116,0.00002197,0.00000561,-0.0
 0000028,-0.00000192,-0.00000108,0.00000093,-0.00000025,-0.00003489,0.0
 0003709,-0.00004604,0.00008165,-0.00003297,-0.00001442,-0.00010077,0.0
 0000250,0.00000971,0.00000353,0.00000617,-0.00000378,-0.00000098,-0.00
 000042,-0.00000046,0.00001045,-0.00000485,0.00000146,-0.00008956,0.000
 16927,-0.00019465,0.00046172,-0.00017507,-0.00000852,-0.00007424,-0.00
 010085,-0.00006205,0.00000026,0.00000132,0.00000178,-0.00000041,0.0000
 1069,-0.00000357,0.00000126,0.00003804,-0.00000836,-0.00077915,0.00021
 952,0.00009549,0.00980218,0.14093113,-0.00872275,-0.12436556,-0.258883
 11,0.00144156,-0.00163296,-0.00190615,-0.00060990,0.00032796,0.0006041
 4,0.00014942,0.00022812,0.00028164,-0.00008096,0.00011854,0.00026183,0
 .00003955,-0.00007429,-0.00010594,0.00038248,-0.00037926,0.00115591,-0
 .00005559,0.00006188,0.00001041,-0.00009601,0.00011933,0.00019599,0.00
 004220,-0.00010259,-0.00013360,-0.00152013,-0.01513179,-0.02746139,-0.
 00163374,0.00436873,0.00041883,0.00115011,0.00435717,0.00592602,-0.000
 24392,-0.00003184,0.00160822,0.00140235,0.00137215,0.00093430,-0.00003
 577,-0.00012213,-0.00039841,0.00000039,0.,-0.00000012,-0.00000018,0.00
 000018,0.00000012,-0.00000056,0.00000011,-0.00000030,0.00000198,0.0000
 0079,-0.00000002,-0.00000627,0.00000207,0.00000406,-0.00000040,-0.0000
 0012,-0.00000002,0.00000341,-0.00000100,0.00000069,-0.00000030,0.00000
 012,-0.00000048,0.00001014,0.00000500,-0.00000803,0.00000843,0.0000002
 1,-0.00000526,0.00000061,-0.00000056,0.00000042,0.00000685,-0.00000279
 ,0.00000888,-0.00002630,-0.00000901,0.00000454,0.00002299,0.00002368,0
 .00000140,-0.00000052,-0.00000230,0.00000137,0.00000052,0.00000075,0.0
 0000120,0.00001129,-0.00001692,0.00001906,0.00000842,-0.00009600,0.000
 03627,0.00095967,-0.00001439,-0.00031379,0.00003191,0.00003088,0.00004
 075,-0.00000192,0.00000064,0.00000111,-0.00001747,0.00003301,-0.000019
 86,0.00000219,-0.00000450,-0.00001135,0.00007784,-0.00008599,0.0004135
 1,0.00793634,0.12913866,0.27509367,0.00605276,-0.00254625,0.00145633,-
 0.00212735,-0.00111265,0.00162075,-0.00292728,-0.00018136,0.00018484,0
 .00002795,0.00014859,-0.00037226,0.00026941,0.00091582,-0.00071991,-0.
 00025289,0.00267041,-0.00194444,-0.00035779,0.00004597,0.00109703,0.00
 007421,0.00035067,-0.00006070,0.00010572,0.00039200,-0.00095546,0.0001
 4966,0.00032154,-0.00040958,-0.22897786,-0.10171463,0.02119712,-0.1159
 1828,-0.05777361,-0.00944767,0.00153550,-0.00041428,0.00001795,0.00075
 787,0.00003125,-0.00006372,-0.00038835,0.00041580,0.00002696,0.0076590
 9,0.00560675,-0.00686071,-0.00011536,-0.00000526,-0.00004661,0.0000075
 1,0.00000310,0.00000849,0.00002371,-0.00001307,0.00001766,-0.00001999,
 -0.00004904,-0.00003597,0.00001670,-0.00008419,0.00023451,0.00001979,0
 .00000219,0.00002620,-0.00003972,0.00003850,-0.00001150,0.00001105,-0.
 00000427,0.00000797,-0.00034614,-0.00030482,0.00026969,0.00021292,0.00
 034247,-0.00064119,-0.00003351,0.00001793,-0.00000671,-0.00116788,-0.0
 0010512,0.00026884,0.00059144,0.00026014,-0.00032226,-0.00042887,-0.00
 018390,0.00023672,0.00000883,0.00005178,-0.00003022,-0.00002826,-0.000
 01743,-0.00002024,-0.00016813,0.00035003,-0.00000560,-0.00153438,-0.00
 293079,-0.00138064,-0.00057690,0.00115773,0.00259540,0.00041831,0.0010
 3328,0.00110246,0.00003001,-0.00000949,-0.00000245,0.00012645,-0.00036
 182,0.00006257,0.00033845,0.00001946,-0.00033328,0.00081262,-0.0003757
 4,-0.00019601,-0.00032147,-0.00073032,-0.00039278,0.43549169,-0.025479
 02,-0.01311278,0.01181590,-0.00300388,0.00166547,-0.00097078,0.0019663
 0,-0.00119048,0.00003673,-0.00010472,0.00007035,0.00018221,0.00046891,
 -0.00008054,0.00044015,0.00113910,-0.00137446,0.00115792,0.00121839,-0
 .00018235,-0.00059407,-0.00016040,-0.00009433,0.00018777,0.00010416,-0
 .00111915,0.00044337,0.00019323,-0.00037150,-0.00009186,-0.11582175,-0
 .21159996,0.07216475,-0.05559491,0.01468213,-0.00939281,-0.00067395,-0
 .00531064,0.00768244,-0.00109280,-0.00166266,-0.00075691,-0.00022337,0
 .00026052,0.00031796,0.00701790,0.00330091,-0.00311114,-0.00009693,-0.
 00000442,-0.00003928,0.00000692,0.00000272,0.00000756,0.00002044,-0.00
 001124,0.00001365,-0.00002259,-0.00004517,-0.00002942,0.00002892,-0.00
 006814,0.00019588,0.00001662,0.00000130,0.00002101,-0.00003913,0.00003
 137,-0.00000947,0.00000986,-0.00000190,0.00000816,-0.00038153,-0.00027
 182,0.00028483,0.00017145,0.00026796,-0.00052834,-0.00002920,0.0000180
 6,-0.00000687,-0.00100458,-0.00000606,0.00010819,0.00067573,0.00015071
 ,-0.00029093,-0.00059592,-0.00018205,0.00018632,0.00001306,0.00005269,
 -0.00003706,-0.00002482,-0.00001547,-0.00001877,-0.00014018,0.00033698
 ,-0.00003957,-0.00079196,-0.00146028,-0.00118052,-0.00083478,0.0011957
 3,0.00226496,0.00018899,0.00042348,0.00054945,0.00002289,-0.00001337,0
 .00000161,0.00011118,-0.00036891,0.00010099,0.00019530,0.00012516,-0.0
 0021370,0.00040949,-0.00037109,0.00002652,-0.00042323,-0.00248159,0.00
 117403,0.07651771,0.45304575,0.01960855,0.02214921,0.00057585,0.002376
 47,-0.00004438,-0.00126233,-0.00191346,0.00140006,0.00036677,0.0001258
 2,-0.00019475,-0.00000522,-0.00026642,0.00029814,-0.00036012,-0.000859
 03,0.00121415,-0.00111710,0.00021439,0.00008623,-0.00126284,0.00003648
 ,-0.00018493,0.00004789,-0.00011640,-0.00045423,0.00073405,-0.00024218
 ,-0.00015809,0.00051654,0.03343312,0.07730798,-0.12386951,-0.01504692,
 -0.01180454,0.03454800,0.00040923,0.00539917,-0.00531205,0.00106514,0.
 00152484,0.00053288,0.00039776,0.00014500,-0.00057016,-0.00233269,0.00
 112633,-0.00024394,0.00001726,0.00000228,0.00000667,-0.00000231,-0.000
 00047,-0.00000092,-0.00000649,0.00000276,-0.00000382,0.00000979,0.0000
 1212,0.00001126,-0.00002124,0.00000321,-0.00002820,-0.00000453,-0.0000
 0074,-0.00000570,0.00001054,-0.00000701,0.00000212,-0.00000293,-0.0000
 0130,-0.00000211,0.00017562,0.00008007,-0.00010577,-0.00004119,-0.0000
 4537,0.00006804,0.00000815,-0.00000582,0.00000140,0.00015723,-0.000143
 15,0.00010614,-0.00033054,0.00004762,0.00008726,0.00037323,0.00006263,
 -0.00006493,-0.00001024,-0.00002558,0.00001415,0.00000649,0.00000392,0
 .00000514,0.00003322,-0.00008258,0.00002144,0.00045982,0.00038878,0.00
 025805,0.00025782,-0.00026881,-0.00001100,-0.00013980,-0.00025622,-0.0
 0030146,-0.00000413,0.00000227,0.00000634,-0.00003685,0.00008809,-0.00
 004118,-0.00003656,-0.00005224,0.00002856,-0.00080773,0.00050529,-0.00
 001164,0.00092857,-0.00023606,0.00168838,0.09551283,-0.31569633,0.3528
 9238,-0.00335466,-0.00308725,-0.00112546,-0.00019194,-0.00041075,0.000
 18067,-0.00054964,-0.00003953,0.00021925,0.00003172,0.00000234,-0.0000
 7155,-0.00000756,0.00024741,-0.00022099,0.00037901,0.00037486,-0.00027
 738,0.00006988,-0.00005996,0.00000842,0.00000251,0.00004337,0.00002301
 ,-0.00000741,0.00002015,-0.00007697,-0.00000131,0.00001014,-0.00001477
 ,0.01491047,-0.03322070,0.03343342,0.00056775,0.00538715,-0.00221082,-
 0.00011323,-0.00094489,0.00092867,-0.00019859,-0.00028396,-0.00003830,
 -0.00002562,-0.00007458,0.00005798,-0.00030622,-0.00036866,0.00041327,
 0.00000540,0.00000027,0.00000210,-0.00000022,0.,-0.00000014,-0.0000013
 4,0.00000121,-0.00000136,0.00000045,0.00000137,0.00000183,-0.00000078,
 0.00000457,-0.00001119,-0.00000026,-0.00000044,-0.00000114,0.00000186,
 -0.00000180,0.00000027,-0.00000028,0.00000059,-0.00000030,0.00000958,0
 .00001397,-0.00000844,-0.00001536,-0.00001713,0.00002931,0.00000191,-0
 .00000028,0.00000028,0.00005175,0.00001250,-0.00001308,-0.00001533,-0.
 00001878,0.00001493,0.00000918,0.00001294,-0.00000847,0.00000002,-0.00
 000260,0.00000024,0.00000123,0.00000075,0.00000098,0.00001727,-0.00001
 354,-0.00000796,0.00007507,0.00017318,0.00005866,0.00003769,-0.0000361
 8,-0.00013424,-0.00001619,-0.00004945,-0.00004902,-0.00000293,0.000000
 41,0.00000290,-0.00001168,0.00001021,0.00000687,-0.00001330,0.00000303
 ,0.00002273,0.00006506,0.00005186,0.00000131,-0.00019188,0.00025326,-0
 .00024570,-0.09950602,0.11576127,-0.13340530,0.08832614,-0.00444281,0.
 00160217,0.00052931,0.00016510,0.00014990,-0.00050289,-0.00019882,0.00
 006361,0.00014327,0.00003374,-0.00001250,-0.00001813,-0.00006308,0.000
 13460,-0.00011491,0.00037525,-0.00000210,0.00004965,-0.00011407,-0.000
 06916,0.00008879,0.00003539,0.00001968,0.00001236,0.00017441,-0.000167
 24,-0.00020255,-0.00001767,0.00010255,-0.00006599,0.00060500,-0.031095
 76,0.02957571,0.00934731,0.00375830,-0.00453617,0.00004956,0.00033335,
 0.00064882,-0.00025580,-0.00011011,-0.00010140,0.00004950,-0.00000332,
 0.00000926,-0.00109766,-0.00080636,0.00088739,0.00001706,0.00000054,0.
 00000690,-0.00000100,-0.00000052,-0.00000148,-0.00000284,0.00000215,-0
 .00000158,0.00000420,0.00000751,0.00000281,-0.00000398,0.00001429,-0.0
 0003527,-0.00000275,-0.00000025,-0.00000404,0.00000689,-0.00000624,0.0
 0000209,-0.00000197,0.00000033,-0.00000118,0.00005019,0.00004339,-0.00
 004165,-0.00003255,-0.00004995,0.00009493,0.00000481,-0.00000277,0.000
 00130,0.00016930,0.00001486,-0.00003520,-0.00008893,-0.00004148,0.0000
 4888,0.00005503,0.00002014,-0.00003360,-0.00000147,-0.00000649,0.00000
 569,0.00000426,0.00000284,0.00000300,0.00001734,-0.00006290,0.00000335
 ,0.00019471,0.00038063,0.00021709,0.00013282,-0.00018909,-0.00044774,-
 0.00005416,-0.00010836,-0.00012962,-0.00000211,0.00000453,-0.00000207,
 -0.00001562,0.00006277,-0.00001649,-0.00004266,-0.00000910,0.00005143,
 -0.00013150,0.00015839,-0.00004003,0.00026571,-0.00006642,0.00070893,0
 .07865531,-0.23388698,0.21774836,-0.08377284,0.25974974,0.00073728,0.0
 0199153,0.00425835,-0.00051568,0.00020169,-0.00033478,-0.00020606,-0.0
 0013920,0.00005966,-0.00000892,-0.00001144,0.00005346,0.00005465,-0.00
 003114,0.00001410,-0.00025926,0.00009332,-0.00015902,0.00010844,0.0000
 2135,-0.00002972,-0.00002466,-0.00004292,0.00001651,-0.00003750,-0.000
 00865,0.00014099,0.00002025,-0.00006924,0.00000025,0.00461253,0.015325
 67,-0.00819107,-0.00541774,-0.00586705,-0.00282684,-0.00041474,-0.0000
 0441,0.00032187,0.00006579,-0.00001738,0.00000945,0.00004465,0.0001404
 3,-0.00006716,0.00076460,0.00048238,-0.00052413,-0.00001087,-0.0000003
 5,-0.00000456,0.00000108,0.00000020,0.00000003,0.00000305,-0.00000109,
 0.00000196,-0.00000213,-0.00000541,-0.00000457,0.00000253,-0.00000710,
 0.00002187,0.00000303,0.00000024,0.00000241,-0.00000394,0.00000386,-0.
 00000057,0.00000085,-0.00000027,0.00000070,-0.00003896,-0.00003213,0.0
 0002497,0.00002027,0.00003011,-0.00005939,-0.00000355,0.00000194,-0.00
 000048,-0.00011171,-0.00000105,0.00001291,0.00006817,0.00002252,-0.000
 02926,-0.00005713,-0.00002149,0.00001610,0.00000215,0.00000706,-0.0000
 0134,-0.00000280,-0.00000206,-0.00000234,-0.00003394,0.00003434,-0.000
 00707,-0.00014963,-0.00027044,-0.00013671,-0.00009557,0.00009039,0.000
 24167,0.00004489,0.00010939,0.00011746,0.00000526,-0.00000160,0.000001
 98,0.00002749,-0.00003927,0.00000271,0.00003032,0.00000047,-0.00002449
 ,0.00000521,-0.00008369,0.00000409,0.00011084,-0.00083898,0.00054201,-
 0.10191372,0.23345242,-0.25790627,0.10252733,-0.24447503,0.26441589,-0
 .00000181,0.00000313,0.00000326,-0.00000894,-0.00000312,-0.00001288,-0
 .00000079,-0.00000227,-0.00000093,0.00000043,0.,-0.00000017,0.00000126
 ,0.00000004,0.00000020,0.00000015,0.00000037,-0.00000006,0.00000648,-0
 .00000272,0.00000215,-0.00000088,-0.00000039,0.00000156,0.00000004,0.0
 0000052,-0.00000019,0.00000037,-0.00000140,-0.00000303,-0.00000900,-0.
 00001971,0.00003961,-0.00001102,-0.00000498,-0.00006243,-0.00001050,-0
 .00001620,-0.00005671,-0.00003037,0.00003341,0.00000130,0.00003228,-0.
 00000851,0.00000851,0.00051720,0.00032679,0.00096873,0.00116880,-0.000
 17627,0.00047385,-0.00031996,0.00074411,0.00007759,-0.00009166,0.00012
 078,0.00006817,0.00167298,-0.00087688,0.00013491,-0.00167933,-0.019370
 53,-0.02601056,0.00012974,0.00012480,-0.00012066,-0.00573607,0.0015035
 6,-0.00171858,0.00010124,0.00014330,0.00042724,-0.00029459,-0.00107391
 ,-0.00008390,-0.04656707,0.00298213,0.00766913,0.00015459,-0.00033345,
 0.00037515,-0.00609282,0.01474293,0.02830835,-0.00063699,0.00841347,0.
 00727156,-0.00087164,0.00015800,-0.00227581,-0.00015871,0.00000527,-0.
 00029315,-0.00015393,-0.00093909,-0.00157773,0.00007871,0.00030868,-0.
 00022535,-0.00020754,0.00023701,0.00009432,0.00068282,-0.00013703,-0.0
 0015782,0.00004761,-0.00000407,-0.00003203,0.00001778,-0.00005221,-0.0
 0003548,-0.00020275,-0.00039553,0.00002907,0.00002093,-0.00007885,-0.0
 0003223,0.00000029,-0.00000110,0.00000017,-0.00002580,-0.00000247,-0.0
 0000903,-0.00000810,0.00000747,-0.00000566,0.00000037,-0.00000038,0.00
 000045,0.06104858,-0.00000862,-0.00000767,-0.00000228,0.00000499,0.000
 00126,0.00000131,-0.00000054,0.00000063,0.00000084,0.00000029,0.000000
 47,-0.00000024,-0.00000019,0.00000018,-0.00000014,0.00000044,-0.000000
 11,-0.00000025,-0.00000152,0.00000127,-0.00000100,0.00000042,-0.000000
 25,0.,0.00000060,-0.00000006,0.00000003,-0.00000086,0.00000038,0.00000
 050,0.00003800,0.00000183,0.00001000,-0.00004555,-0.00000098,0.0000088
 1,-0.00000847,0.00002735,-0.00000833,-0.00001960,-0.00000092,-0.000003
 57,-0.00000868,0.00000166,-0.00000085,0.00008474,-0.00054604,0.0000095
 9,-0.00046963,0.00013114,-0.00042657,0.00017113,0.00002005,-0.00008523
 ,0.00000079,-0.00008213,-0.00000161,0.00033960,0.00094849,0.00124168,-
 0.00105907,0.00137563,0.00164191,-0.00001506,-0.00000703,-0.00011258,0
 .00047312,0.00057095,0.00057479,0.00006228,0.00019394,0.00015364,0.000
 05215,0.00060447,0.00252164,0.00852357,-0.15973240,-0.13762233,-0.0001
 0753,-0.00002036,0.00007942,-0.00337377,0.00854787,0.01473385,0.001184
 03,-0.02292155,-0.03091535,0.00299677,-0.00116681,0.00550679,0.0002750
 1,0.00052593,0.00099157,-0.00002690,0.00022976,-0.00000895,0.00035211,
 0.00065776,-0.00012395,-0.00006234,0.00014477,-0.00010010,-0.00043742,
 -0.00023137,0.00002239,0.00003562,-0.00003694,-0.00002630,0.00002655,-
 0.00006291,-0.00000982,-0.00032067,-0.00020164,-0.00009876,-0.00002114
 ,-0.00001116,0.00006963,-0.00000131,0.00000068,-0.00000014,0.00000456,
 0.00000164,0.00000390,-0.00001955,-0.00001123,-0.00000125,0.00000221,0
 .00000283,-0.00000241,-0.00609953,0.16981806,-0.00000783,-0.00000416,0
 .00000101,-0.00000091,0.00000337,0.00000535,0.00000136,-0.00000167,-0.
 00000184,-0.00000017,0.00000020,0.00000048,0.00000094,0.00000032,0.000
 00046,-0.00000045,0.00000005,0.00000013,-0.00000128,0.00000029,0.00000
 016,-0.00000016,0.00000056,0.00000019,-0.00000044,0.00000009,0.0000003
 2,0.00000099,-0.00000023,0.00000049,-0.00006999,-0.00000024,-0.0000398
 3,0.00008687,0.00000038,0.00002178,0.00002543,-0.00005288,0.00001892,0
 .00003066,-0.00000612,-0.00000230,0.00000921,0.00000404,0.00000060,-0.
 00020235,0.00058043,-0.00065157,0.00019350,0.00005885,0.00108466,-0.00
 033293,0.00067116,0.00007047,-0.00004076,-0.00001396,-0.00001352,0.001
 37537,-0.00045900,0.00029858,-0.00147229,-0.01056232,-0.01312841,0.000
 20213,0.00017163,0.00017598,-0.00332290,0.00086168,0.00041076,0.000083
 42,-0.00009731,0.00007720,0.00079816,0.00109961,-0.00152198,0.01093947
 ,-0.12414596,-0.21909296,0.00006726,-0.00004861,0.00039799,0.00601218,
 -0.00966280,-0.02142535,0.00178215,0.00298282,0.01428623,-0.00379777,0
 .00086743,-0.00264248,-0.00013102,-0.00064689,-0.00007842,0.00000230,-
 0.00056748,-0.00076776,-0.00018106,-0.00008722,0.00011441,0.00011945,-
 0.00022959,0.00004368,-0.00058796,-0.00014007,-0.00010074,-0.00005269,
 0.00003122,0.00004167,0.00002144,0.00009290,0.00000328,0.00012461,0.00
 009991,0.00001159,0.00001092,0.00004920,-0.00005986,0.00000064,-0.0000
 0048,-0.00000025,0.00000579,0.00000033,0.00000422,0.00003961,0.0000227
 7,0.00000069,-0.00000368,-0.00000569,0.00000331,-0.01494915,0.13918171
 ,0.24286259,-0.00002675,0.00030383,-0.00003841,-0.00008090,-0.00008292
 ,0.00000437,-0.00001702,0.00001854,0.00000876,0.00000085,0.00000020,-0
 .00000061,-0.00000633,-0.00000607,-0.00000088,-0.00000654,-0.00000215,
 0.00000099,0.00000542,0.00000234,-0.00000201,0.00000040,-0.00000288,-0
 .00000199,-0.00000398,-0.00000042,0.00000429,-0.00000068,-0.00000229,-
 0.00000006,-0.00057266,-0.00002335,-0.00028446,0.00052885,-0.00030203,
 0.00022132,-0.00072741,-0.00072515,-0.00024850,-0.00000455,-0.00000853
 ,0.00001274,0.00015884,-0.00006258,0.00006383,0.00018575,0.01158432,0.
 00070589,-0.00005612,0.00034222,0.00006839,-0.00021416,0.00018388,0.00
 013295,-0.00087359,0.00054589,-0.00100825,-0.00009636,-0.00005655,0.00
 048227,-0.00041237,-0.00136335,0.00045840,-0.00009120,-0.00010612,0.00
 000254,-0.00006501,0.00002833,-0.00007055,0.00002836,0.00011077,0.0000
 5224,0.00073852,-0.00107839,0.00049084,-0.00470847,-0.03303607,0.00191
 872,0.00051022,0.00030733,-0.00016513,-0.04165901,0.01539631,0.0096651
 1,-0.00557595,0.00098032,0.00165547,0.00142545,0.00131614,-0.00169422,
 -0.00019363,-0.00016299,0.00017381,0.00002058,0.00001302,0.00005252,-0
 .00580529,0.00078896,-0.00076004,-0.00118115,0.00074247,0.00075661,0.0
 0066716,-0.00035212,0.00082604,0.00004727,0.00015977,-0.00003896,0.001
 48569,0.00140268,0.00101440,-0.00042163,-0.00238127,-0.00165624,0.0000
 9944,-0.00028514,-0.00014330,0.00002066,-0.00001528,0.00000280,-0.0000
 3168,-0.00003084,0.00000097,0.00025846,0.00017749,0.00002981,-0.000016
 91,-0.00003656,0.00002673,0.00170702,0.00027858,-0.00042930,0.05668410
 ,0.00010710,0.00027877,-0.00002393,0.00001258,-0.00011439,-0.00001739,
 -0.00002752,0.00004836,0.00003075,0.00000507,-0.00000200,-0.00000488,-
 0.00002811,-0.00000790,-0.00000711,0.00000106,-0.00000706,0.00000130,-
 0.00002013,0.00000891,-0.00001628,0.00000662,-0.00001117,-0.00001024,0
 .00000137,-0.00000618,0.00000257,-0.00001485,0.00000815,0.00001267,0.0
 0064173,0.00018591,0.00015625,-0.00077816,-0.00015908,-0.00000300,-0.0
 0052827,0.00022822,-0.00012154,-0.00006167,-0.00002065,0.00005544,-0.0
 0000334,-0.00006689,-0.00004184,0.00569681,-0.00387424,0.00188303,0.00
 062107,0.00002155,0.00020403,0.00005929,-0.00008662,-0.00018142,0.0003
 8096,0.00034827,0.00000903,0.00021175,0.00030431,0.00046552,-0.0003870
 4,0.00022318,-0.00100527,-0.00007915,-0.00001794,-0.00022127,0.0001757
 6,-0.00027674,0.00019191,-0.00003734,0.00004771,-0.00004239,0.00056298
 ,0.00135575,-0.00100042,-0.00274872,-0.00780220,0.00414975,0.00021718,
 -0.00014179,-0.00009631,-0.01706252,-0.42352968,-0.01184331,0.00014887
 ,-0.00136217,0.00129707,-0.00047519,0.00138299,-0.00071673,0.00001784,
 -0.00004611,-0.00001722,0.00017831,0.00012676,0.00007104,-0.00033174,0
 .00259821,0.00160247,-0.00040990,0.00064331,0.00069231,-0.00031657,-0.
 00144689,-0.00134180,0.00015719,0.00005048,-0.00011057,0.00232432,-0.0
 0071672,0.00093624,-0.00263126,0.00052193,-0.00238711,0.00004127,-0.00
 028228,-0.00006921,0.00000255,0.00000225,0.00000580,-0.00000062,-0.000
 00729,-0.00000177,-0.00035157,-0.00030527,0.00005812,0.00001217,0.0000
 5775,-0.00003014,0.00116493,0.00144087,-0.00115376,0.01180058,0.436278
 89,-0.00005050,0.00008628,-0.00000419,-0.00003118,-0.00002880,-0.00001
 146,-0.00000600,0.00000319,0.00000228,0.00000107,0.00000115,-0.0000017
 7,0.00000046,-0.00000137,-0.00000026,-0.00000102,0.00000012,0.00000005
 ,0.00000695,-0.00000410,0.00000079,0.00000020,-0.00000008,0.00000232,-
 0.00000027,0.00000202,0.00000020,0.00000171,-0.00000128,-0.00000366,-0
 .00014189,-0.00001730,0.00000477,0.00019521,-0.00000035,-0.00007222,-0
 .00022437,-0.00034584,-0.00003266,-0.00000478,0.00003546,0.00000111,0.
 00004875,-0.00001779,0.00001467,0.00003035,0.00459535,0.00041047,0.000
 04290,0.00004560,-0.00000225,0.00011590,-0.00009119,-0.00013675,-0.000
 47110,0.00027819,-0.00043926,0.00008723,-0.00016156,0.00086832,-0.0002
 8612,-0.00043384,-0.00026746,-0.00013677,-0.00014435,0.00019179,-0.000
 22112,0.00001386,-0.00047288,0.00003540,0.00001070,-0.00001309,0.00006
 664,0.00236125,-0.00127463,-0.00154574,0.02450376,-0.00087090,0.000173
 88,-0.00000559,-0.00018560,0.00933833,0.00013350,-0.06383912,0.0043053
 1,0.00109916,-0.00208699,0.00011589,0.00057882,-0.00030330,0.00030436,
 0.00004628,-0.00010558,-0.00006280,-0.00004722,0.00011565,0.00030817,0
 .00467846,-0.00209732,0.00043392,-0.00028698,0.00017239,0.00076239,-0.
 00056619,0.00044628,-0.00007573,0.00004281,0.00006957,0.00074578,-0.00
 014402,-0.00026504,-0.00248401,-0.00364262,-0.00202264,-0.00010021,0.0
 0018890,0.00001051,0.00000392,-0.00000364,-0.00000032,-0.00003483,-0.0
 0000353,-0.00001275,0.00005212,0.00004861,-0.00000875,-0.00000255,-0.0
 0000713,0.00001114,0.00001031,0.00073153,0.00020034,-0.01081593,0.0083
 5101,0.07088540,0.00006322,0.00007195,0.00003203,-0.00003011,-0.000019
 74,0.00001315,-0.00000329,0.00000325,0.00000171,0.00000129,0.00000030,
 0.00000113,-0.00000080,-0.00000206,0.00000037,-0.00000449,-0.00000135,
 0.00000073,-0.00000334,-0.00000238,-0.00000653,-0.00000201,0.00000550,
 -0.00000119,-0.00000355,0.00000018,0.00000276,0.00000236,0.00000006,0.
 00000342,-0.00038041,0.00003485,-0.00025085,0.00048198,-0.00004309,0.0
 0039093,-0.00018836,0.00038583,0.00072139,0.00013672,-0.00004667,0.000
 01945,-0.00029297,0.00008094,-0.00018175,-0.00255346,-0.00332741,-0.01
 196564,0.00076256,-0.00013568,-0.00030027,0.00018907,-0.00021465,-0.00
 013195,-0.00057306,0.00070459,-0.00004085,-0.00042139,0.00013422,0.000
 13801,0.00017969,0.00109375,0.00109150,-0.00141774,-0.00071740,-0.0027
 0443,-0.00037666,-0.00069470,0.00144983,0.00010967,0.00024293,-0.00016
 442,-0.00034042,-0.00052461,0.00004780,0.00222742,0.01079528,0.0339696
 6,0.00023380,0.00001306,-0.00019695,-0.05197344,-0.03417407,-0.0685903
 0,0.00007180,0.00092915,-0.00020088,0.00015205,0.00031751,0.00059318,-
 0.00004532,-0.00002138,-0.00005412,0.00075520,0.00054461,-0.00051583,0
 .00017837,-0.00036324,-0.00005460,0.00159125,-0.00245362,0.00017599,-0
 .00114520,-0.00038584,-0.00159324,-0.00107686,0.00051187,0.00072453,-0
 .00005443,-0.00003787,0.00002216,0.00002176,0.00032525,0.00005602,-0.0
 0018729,0.00173594,0.00004072,0.00000974,-0.00000782,0.00000185,0.0000
 2927,-0.00001467,0.00000857,0.00024441,0.00009689,-0.00001476,-0.00001
 567,-0.00003165,0.00002064,-0.00426938,-0.00279959,0.00365121,-0.00172
 371,0.00174431,-0.00049025,0.05964173,-0.00000098,-0.00003874,-0.00001
 421,0.00001350,0.00001323,-0.00000049,0.00000175,-0.00000147,-0.000002
 98,-0.00000024,-0.00000018,0.,0.00000070,0.00000074,0.,0.00000101,0.00
 000026,0.00000014,0.00000170,0.00000466,0.00000323,0.00000134,-0.00000
 445,-0.00000078,0.00000175,0.00000001,-0.00000033,-0.00000224,-0.00000
 112,-0.00000126,0.00011473,-0.00000788,0.00005170,-0.00016200,-0.00005
 088,-0.00006589,0.00011856,-0.00011004,-0.00041707,-0.00007866,0.00002
 125,-0.00001172,0.00018396,-0.00004092,0.00010926,0.00117695,0.0018652
 0,0.00548440,-0.00000036,-0.00018700,-0.00007141,-0.00004995,-0.000054
 84,0.00010937,0.00042910,-0.00041321,0.00008515,-0.00000172,0.00013529
 ,-0.00061182,-0.00007758,0.00088560,-0.00014677,-0.00057586,0.00034878
 ,-0.00099783,0.00000287,-0.00016767,0.00093926,-0.00016615,-0.00024396
 ,-0.00000435,0.00009469,-0.00062242,-0.00000870,0.00441986,0.00473578,
 0.01360892,-0.00019349,0.00000645,0.00015506,-0.02325403,-0.09046432,-
 0.09187421,-0.00128395,0.00118905,0.00206100,0.00043855,-0.00045376,-0
 .00067578,-0.00008259,-0.00011101,-0.00005026,0.00035700,0.00007890,-0
 .00030928,-0.00014337,-0.00199985,-0.00005472,-0.00190273,0.00091528,-
 0.00009636,0.00020644,0.00038912,0.00034810,0.00058344,-0.00004994,-0.
 00041195,-0.00020810,-0.00012111,-0.00002832,0.00032426,0.00033326,0.0
 0028023,0.00131437,-0.00202518,-0.00029924,-0.00000265,0.00000283,0.00
 000033,-0.00000898,0.00000062,-0.00000107,-0.00005925,-0.00002744,0.00
 000723,0.00000214,0.00001023,-0.00000534,-0.00142013,-0.00020829,0.001
 10547,-0.00636093,-0.00587126,-0.04188123,0.02624725,0.09234040,-0.000
 03666,-0.00010877,0.00001186,-0.00000452,0.00004775,0.00000802,0.00001
 109,-0.00001855,-0.00001078,-0.00000276,0.00000052,0.00000161,0.000011
 33,0.00000293,0.00000252,-0.00000042,0.00000224,-0.00000013,0.00000709
 ,-0.00000420,0.00000686,-0.00000296,0.00000414,0.00000398,-0.00000027,
 0.00000280,-0.00000084,0.00000594,-0.00000334,-0.00000497,-0.00024813,
 -0.00006691,-0.00006762,0.00024007,0.00004612,0.00002634,0.00022125,-0
 .00006995,0.00009847,0.00003301,0.00000681,-0.00002508,-0.00001287,0.0
 0004025,0.00001979,-0.00321983,-0.00003556,-0.00322672,-0.00050078,-0.
 00008546,-0.00022887,-0.00001284,0.00001863,0.00002995,0.00012669,-0.0
 0024703,0.00017315,0.00002879,-0.00018869,-0.00002727,-0.00146784,-0.0
 0041059,0.00126614,-0.00161775,-0.00060513,-0.00073057,0.00016959,-0.0
 0000281,0.00123056,0.00010506,0.00003709,-0.00008344,-0.00031191,-0.00
 006900,0.00018387,-0.00108660,-0.00415673,-0.01933868,-0.00007430,-0.0
 0001356,0.00001575,-0.03910142,-0.10979162,-0.41000356,0.00113298,-0.0
 0033913,-0.00128481,-0.00044151,-0.00002408,0.00039281,0.00004277,0.00
 007763,0.00005047,0.00009750,0.00024134,-0.00011511,0.00019834,0.00068
 102,0.00014339,0.00094135,-0.00089456,-0.00111148,-0.00016934,0.000142
 78,0.00008467,0.00036916,-0.00033291,-0.00002626,0.00003498,0.00000652
 ,0.00002215,-0.00011647,-0.00010576,-0.00012034,0.00001384,0.00007142,
 0.00017728,-0.00000124,-0.00000111,-0.00000226,0.00000358,0.00000362,0
 .00000163,0.00013759,0.00011168,-0.00002501,-0.00000561,-0.00001948,0.
 00001390,0.00169794,0.00206652,-0.00061029,-0.00147394,0.00028859,0.00
 112279,0.04428003,0.11369452,0.43195617\\0.00000007,-0.00000191,-0.000
 00081,-0.00000019,-0.00000230,-0.00000217,0.00000019,-0.00000323,-0.00
 000122,0.00000061,-0.00000470,-0.00000059,0.00000003,-0.00000359,-0.00
 000234,0.00000036,-0.00000228,-0.00000005,-0.00000051,-0.00000026,-0.0
 0000309,-0.00000089,0.00000034,-0.00000381,-0.00000059,0.00000085,-0.0
 0000199,-0.00000091,-0.00000053,-0.00000426,-0.00000006,-0.00000008,0.
 00000095,0.00000013,0.00000077,0.00000150,-0.00000031,-0.00000196,-0.0
 0000183,0.00000002,-0.00000316,-0.00000243,-0.00000044,-0.00000097,-0.
 00000320,0.00000005,-0.00000046,-0.00000005,0.00000006,0.00000084,0.00
 000083,0.00000084,0.00000103,0.00000427,0.00000040,0.00000327,0.000003
 75,0.00000038,0.00000239,0.00000334,0.,0.00000170,0.00000112,-0.000000
 54,0.00000444,0.00000015,-0.00000036,0.00000341,-0.00000029,-0.0000008
 7,0.00000295,-0.00000180,-0.00000020,-0.00000141,-0.00000203,0.0000001
 7,0.00000012,0.00000078,0.00000032,0.00000331,0.00000365,0.00000118,0.
 00000101,0.00000022,-0.00000064,-0.00000046,-0.00000127,-0.00000016,-0
 .00000090,-0.00000247,-0.00000042,-0.00000200,-0.00000325,-0.00000069,
 0.00000443,0.00000003,0.00000082,-0.00000116,0.00000777,-0.00000102,0.
 00000201,-0.00000253,0.00000070,-0.00000306,0.00000155,-0.00000097,0.0
 0000313,-0.00000181,0.00000121,0.00000096,0.00000523,0.00000262,-0.000
 00100,0.00000373,-0.00000111,0.00000252,-0.00000280,-0.00000024,-0.000
 00319,-0.00000337,0.00000055,-0.00000338,0.00000003,0.00000044,-0.0000
 0033,0.00000166,0.00000052,0.00000076,0.00000270,0.00000049,-0.0000011
 9,0.00000185,-0.00000063,0.00000037,0.00000362,-0.00000040,0.00000292,
 0.00000073\\\@


 HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE.
 Job cpu time:      16 days 22 hours 30 minutes 53.4 seconds.
 File lengths (MBytes):  RWF=   4120 Int=      0 D2E=      0 Chk=     65 Scr=      2
 Normal termination of Gaussian 09 at Tue Jun 15 16:16:16 2021.
